6-[[2-bromo-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene;cyclopropylboronic acid;(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene

C95H116BBrO14 — CID 158584088

About 6-[[2-bromo-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene;cyclopropylboronic acid;(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene

6-[[2-bromo-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene;cyclopropylboronic acid;(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene (PubChem CID 158584088) has the molecular formula C95H116BBrO14 and a molecular weight of 1572.67 g/mol. Its IUPAC name is 6-[[2-bromo-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene;cyclopropylboronic acid;(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene.

Molecular Properties

• Compound Name: 6-[[2-bromo-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene;cyclopropylboronic acid;(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene
• PubChem CID: 158584088
• Molecular Formula: C95H116BBrO14
• Molecular Weight: 1572.67 g/mol
• Exact Mass: 1570.76
• IUPAC Name: 6-[[2-bromo-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene;cyclopropylboronic acid;(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene
• SMILES: CC[C@H]1OC(c2ccc(Br)c(Cc3ccc4c(c3)CCCO4)c2)[C@H](OCc2ccccc2)C(C)[C@@H]1C.CC[C@H]1OC(c2ccc(C3CC3)c(Cc3ccc4c(c3)CCCO4)c2)[C@H](OCc2ccccc2)[C@@H](C)[C@@H]1C.OB(O)C1CC1.OC[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ccc4c(c3)CCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C35H42O3.C32H37BrO3.C25H30O6.C3H7BO2/c1-4-32-23(2)24(3)34(37-22-25-9-6-5-7-10-25)35(38-32)29-15-16-31(27-13-14-27)30(21-29)20-26-12-17-33-28(19-26)11-8-18-36-33;1-4-29-21(2)22(3)31(35-20-23-9-6-5-7-10-23)32(36-29)26-13-14-28(33)27(19-26)18-24-12-15-30-25(17-24)11-8-16-34-30;26-13-21-22(27)23(28)24(29)25(31-21)17-6-7-19(15-4-5-15)18(12-17)11-14-3-8-20-16(10-14)2-1-9-30-20;5-4(6)3-1-2-3/h5-7,9-10,12,15-17,19,21,23-24,27,32,34-35H,4,8,11,13-14,18,20,22H2,1-3H3;5-7,9-10,12-15,17,19,21-22,29,31-32H,4,8,11,16,18,20H2,1-3H3;3,6-8,10,12,15,21-29H,1-2,4-5,9,11,13H2;3,5-6H,1-2H2/t23-,24-,32+,34+,35?;21-,22?,29+,31+,32?;21-,22-,23+,24-,25+;/m001./s1
• InChIKey: HTPKUKOSCPHDAD-URMDIOCZSA-N
• XLogP: 17.88
• TPSA: 195.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1572.67
LogP ≤ 5	17.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[2-bromo-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene;cyclopropylboronic acid;(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene?

The IUPAC name of 6-[[2-bromo-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene;cyclopropylboronic acid;(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene (CID 158584088) is 6-[[2-bromo-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene;cyclopropylboronic acid;(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene.

What is the SMILES notation for 6-[[2-bromo-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene;cyclopropylboronic acid;(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene?

The canonical SMILES for 6-[[2-bromo-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene;cyclopropylboronic acid;(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene is CC[C@H]1OC(c2ccc(Br)c(Cc3ccc4c(c3)CCCO4)c2)[C@H](OCc2ccccc2)C(C)[C@@H]1C.CC[C@H]1OC(c2ccc(C3CC3)c(Cc3ccc4c(c3)CCCO4)c2)[C@H](OCc2ccccc2)[C@@H](C)[C@@H]1C.OB(O)C1CC1.OC[C@H]1O[C@@H](c2ccc(C3CC3)c(Cc3ccc4c(c3)CCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of 6-[[2-bromo-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene;cyclopropylboronic acid;(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene?

The InChIKey is HTPKUKOSCPHDAD-URMDIOCZSA-N. The full InChI is InChI=1S/C35H42O3.C32H37BrO3.C25H30O6.C3H7BO2/c1-4-32-23(2)24(3)34(37-22-25-9-6-5-7-10-25)35(38-32)29-15-16-31(27-13-14-27)30(21-29)20-26-12-17-33-28(19-26)11-8-18-36-33;1-4-29-21(2)22(3)31(35-20-23-9-6-5-7-10-23)32(36-29)26-13-14-28(33)27(19-26)18-24-12-15-30-25(17-24)11-8-16-34-30;26-13-21-22(27)23(28)24(29)25(31-21)17-6-7-19(15-4-5-15)18(12-17)11-14-3-8-20-16(10-14)2-1-9-30-20;5-4(6)3-1-2-3/h5-7,9-10,12,15-17,19,21,23-24,27,32,34-35H,4,8,11,13-14,18,20,22H2,1-3H3;5-7,9-10,12-15,17,19,21-22,29,31-32H,4,8,11,16,18,20H2,1-3H3;3,6-8,10,12,15,21-29H,1-2,4-5,9,11,13H2;3,5-6H,1-2H2/t23-,24-,32+,34+,35?;21-,22?,29+,31+,32?;21-,22-,23+,24-,25+;/m001./s1.

What are the key properties of 6-[[2-bromo-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene;cyclopropylboronic acid;(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene?

6-[[2-bromo-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene;cyclopropylboronic acid;(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene has a molecular weight of 1572.67 g/mol, XLogP of 17.88, 21 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-bromo-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene;cyclopropylboronic acid;(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4,5-dimethyl-3-phenylmethoxyoxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene is sourced from PubChem (CID 158584088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).