(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

C60H72O9 — CID 159227760

About (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

(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 159227760) has the molecular formula C60H72O9 and a molecular weight of 937.23 g/mol. Its IUPAC name is (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: (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: 159227760
• Molecular Formula: C60H72O9
• Molecular Weight: 937.23 g/mol
• Exact Mass: 936.52
• IUPAC Name: (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(C3CC3)c(Cc3ccc4c(c3)CCCO4)c2)[C@H](OCc2ccccc2)[C@@H](C)[C@@H]1C.OC[C@H]1OC(c2ccc(C3CC3)c(Cc3ccc4c(c3)CCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C35H42O3.C25H30O6/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;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/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;3,6-8,10,12,15,21-29H,1-2,4-5,9,11,13H2/t23-,24-,32+,34+,35?;21-,22-,23+,24-,25?/m01/s1
• InChIKey: KSMVCDBENWWZBA-JLKRWQQZSA-N
• XLogP: 10.18
• TPSA: 127.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.23
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (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 (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 159227760) is (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 (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 (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(C3CC3)c(Cc3ccc4c(c3)CCCO4)c2)[C@H](OCc2ccccc2)[C@@H](C)[C@@H]1C.OC[C@H]1OC(c2ccc(C3CC3)c(Cc3ccc4c(c3)CCCO4)c2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (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 KSMVCDBENWWZBA-JLKRWQQZSA-N. The full InChI is InChI=1S/C35H42O3.C25H30O6/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;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/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;3,6-8,10,12,15,21-29H,1-2,4-5,9,11,13H2/t23-,24-,32+,34+,35?;21-,22-,23+,24-,25?/m01/s1.

What are the key properties of (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?

(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 937.23 g/mol, XLogP of 10.18, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (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 159227760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).