6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene

C41H46O4 — CID 126595440

IUPAC6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene
SMILESCC[C@H]1OC(c2ccc(C3CC3)c(Cc3ccc4c(c3)CCCO4)c2)[C@H](OCc2ccccc2)[C@@H](C)[C@@H]1OCc1ccccc1
InChIInChI=1S/C41H46O4/c1-3-37-39(43-26-29-11-6-4-7-12-29)28(2)40(44-27-30-13-8-5-9-14-30)41(45-37)34-19-20-36(32-17-18-32)35(25-34)24-31-16-21-38-33(23-31)15-10-22-42-38/h4-9,11-14,16,19-21,23,25,28,32,37,39-41H,3,10,15,17-18,22,24,26-27H2,1-2H3/t28-,37+,39-,40+,41?/m0/s1
InChIKeyIIDRFXABJPFUKQ-PIELBCJSSA-N
MW602.82 g/mol
LogP9.14
Rot. Bonds11

About 6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene

6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene (PubChem CID 126595440) has the molecular formula C41H46O4 and a molecular weight of 602.82 g/mol. Its IUPAC name is 6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene.

Molecular Properties

Compound Name6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene
PubChem CID126595440
Molecular FormulaC41H46O4
Molecular Weight602.82 g/mol
Exact Mass602.34
IUPAC Name6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene
SMILESCC[C@H]1OC(c2ccc(C3CC3)c(Cc3ccc4c(c3)CCCO4)c2)[C@H](OCc2ccccc2)[C@@H](C)[C@@H]1OCc1ccccc1
InChIInChI=1S/C41H46O4/c1-3-37-39(43-26-29-11-6-4-7-12-29)28(2)40(44-27-30-13-8-5-9-14-30)41(45-37)34-19-20-36(32-17-18-32)35(25-34)24-31-16-21-38-33(23-31)15-10-22-42-38/h4-9,11-14,16,19-21,23,25,28,32,37,39-41H,3,10,15,17-18,22,24,26-27H2,1-2H3/t28-,37+,39-,40+,41?/m0/s1
InChIKeyIIDRFXABJPFUKQ-PIELBCJSSA-N
XLogP9.14
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.82
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene with MolForge

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Related Compounds

(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
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
[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate
CID 126595644
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 66562003
[(2S,3R,4S,5S,6R)-2-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58340766
[(2S,3R,4S,5S,6R)-2-[4-bromo-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-ethyl-4,5-dimethyloxan-3-yl] acetate
CID 58340823
(2S,3R,4R,5S,6R)-2-[4-cyclopropyl-3-(3,4-dihydro-2H-chromen-6-ylmethyl)phenyl]-6-methylsulfonyloxane-3,4,5-triol
CID 66562209
[(2R,4S,5R,6S)-5-acetyloxy-6-[3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethylphenyl]-2-ethyl-4-methyloxan-3-yl] acetate
CID 126595404
N-[[4-[[2-chloro-5-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]phenyl]methyl]-N-cyclopropylacetamide
CID 58403639
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-6-[4-cyclopropyl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]oxan-2-yl]methyl acetate
CID 67115857
(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane
CID 58403635
[(2R,3S,4S,5R,6S)-5-acetyloxy-6-[4-bromo-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)phenyl]-2-ethyl-4-methyloxan-3-yl] acetate
CID 58340777

Frequently Asked Questions

What is the IUPAC name of 6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene?
The IUPAC name of 6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene (CID 126595440) is 6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene.
What is the SMILES notation for 6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene?
The canonical SMILES for 6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4-methyl-3,5-bis(phenylmethoxy)oxan-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]1OCc1ccccc1.
What is the InChIKey of 6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene?
The InChIKey is IIDRFXABJPFUKQ-PIELBCJSSA-N. The full InChI is InChI=1S/C41H46O4/c1-3-37-39(43-26-29-11-6-4-7-12-29)28(2)40(44-27-30-13-8-5-9-14-30)41(45-37)34-19-20-36(32-17-18-32)35(25-34)24-31-16-21-38-33(23-31)15-10-22-42-38/h4-9,11-14,16,19-21,23,25,28,32,37,39-41H,3,10,15,17-18,22,24,26-27H2,1-2H3/t28-,37+,39-,40+,41?/m0/s1.
What are the key properties of 6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene?
6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene has a molecular weight of 602.82 g/mol, XLogP of 9.14, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-cyclopropyl-5-[(3R,4S,5S,6R)-6-ethyl-4-methyl-3,5-bis(phenylmethoxy)oxan-2-yl]phenyl]methyl]-3,4-dihydro-2H-chromene is sourced from PubChem (CID 126595440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).