[(1R,2S)-2-[[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]methyl]cyclopropyl]methanol

C42H49ClO6 — CID 90308364

IUPAC[(1R,2S)-2-[[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]methyl]cyclopropyl]methanol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CC)[C@@H](C)[C@H](OCc4ccccc4)C3OCc3ccccc3)c(OC[C@H]3C[C@H]3CO)cc2Cl)cc1
InChIInChI=1S/C42H49ClO6/c1-4-38-28(3)40(47-25-30-12-8-6-9-13-30)42(48-26-31-14-10-7-11-15-31)41(49-38)36-22-32(20-29-16-18-35(19-17-29)45-5-2)37(43)23-39(36)46-27-34-21-33(34)24-44/h6-19,22-23,28,33-34,38,40-42,44H,4-5,20-21,24-27H2,1-3H3/t28-,33+,34-,38-,40+,41+,42?/m1/s1
InChIKeyBPAWHLNGUQYOAK-CZLWTUGTSA-N
MW685.30 g/mol
LogP8.99
Rot. Bonds16

About [(1R,2S)-2-[[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]methyl]cyclopropyl]methanol

[(1R,2S)-2-[[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]methyl]cyclopropyl]methanol (PubChem CID 90308364) has the molecular formula C42H49ClO6 and a molecular weight of 685.30 g/mol. Its IUPAC name is [(1R,2S)-2-[[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]methyl]cyclopropyl]methanol.

Molecular Properties

Compound Name[(1R,2S)-2-[[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]methyl]cyclopropyl]methanol
PubChem CID90308364
Molecular FormulaC42H49ClO6
Molecular Weight685.30 g/mol
Exact Mass684.32
IUPAC Name[(1R,2S)-2-[[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]methyl]cyclopropyl]methanol
SMILESCCOc1ccc(Cc2cc([C@@H]3O[C@H](CC)[C@@H](C)[C@H](OCc4ccccc4)C3OCc3ccccc3)c(OC[C@H]3C[C@H]3CO)cc2Cl)cc1
InChIInChI=1S/C42H49ClO6/c1-4-38-28(3)40(47-25-30-12-8-6-9-13-30)42(48-26-31-14-10-7-11-15-31)41(49-38)36-22-32(20-29-16-18-35(19-17-29)45-5-2)37(43)23-39(36)46-27-34-21-33(34)24-44/h6-19,22-23,28,33-34,38,40-42,44H,4-5,20-21,24-27H2,1-3H3/t28-,33+,34-,38-,40+,41+,42?/m1/s1
InChIKeyBPAWHLNGUQYOAK-CZLWTUGTSA-N
XLogP8.99
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.30
LogP ≤ 58.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,2S)-2-[[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]methyl]cyclopropyl]methanol with MolForge

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Launch Full Analysis

Related Compounds

(Z)-4-[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]but-2-en-1-ol
CID 90308369
2-bromo-6-chloro-5-[(4-ethoxyphenyl)methyl]-3-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenol
CID 90086944
5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6S)-6-(5-iodopentoxymethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenol
CID 90308358
2-[2-bromo-6-chloro-5-[(4-ethoxyphenyl)methyl]-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]-N-methoxy-N-methylacetamide
CID 90087042
[(2R,3R,5S,6S)-3,4,5-tributoxy-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-[[(1R,2S)-2-(iodomethyl)cyclopropyl]methoxy]phenyl]oxan-2-yl]methyl acetate
CID 89303672
[(2R,3R,4R,5S,6S)-3,4,5-tributoxy-6-[4-chloro-5-[(4-ethoxyphenyl)methyl]-2-[[(1R,2S)-2-(iodomethyl)cyclopropyl]methoxy]phenyl]oxan-2-yl]methyl acetate
CID 90309955
2-bromo-6-chloro-3-[(3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]-5-[(4-ethylphenyl)methyl]phenol
CID 90086937
(2R,3R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(methoxymethyl)-4,5-bis(phenylmethoxy)oxan-3-ol
CID 145042222
2-[[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]methyl]-5-methyl-3,4-bis(phenylmethoxy)oxolane
CID 130316170
2-bromo-3-chloro-4-[(4-ethoxyphenyl)methyl]-6-[(3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenol
CID 86714094
(2S,3R,4S,5R,6R)-2-[4-chloro-3-[(4-ethenylphenyl)methyl]phenyl]-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxane
CID 58403635
[(3S,4R,5S,6S)-6-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 52914724

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-[[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]methyl]cyclopropyl]methanol?
The IUPAC name of [(1R,2S)-2-[[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]methyl]cyclopropyl]methanol (CID 90308364) is [(1R,2S)-2-[[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]methyl]cyclopropyl]methanol.
What is the SMILES notation for [(1R,2S)-2-[[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]methyl]cyclopropyl]methanol?
The canonical SMILES for [(1R,2S)-2-[[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]methyl]cyclopropyl]methanol is CCOc1ccc(Cc2cc([C@@H]3O[C@H](CC)[C@@H](C)[C@H](OCc4ccccc4)C3OCc3ccccc3)c(OC[C@H]3C[C@H]3CO)cc2Cl)cc1.
What is the InChIKey of [(1R,2S)-2-[[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]methyl]cyclopropyl]methanol?
The InChIKey is BPAWHLNGUQYOAK-CZLWTUGTSA-N. The full InChI is InChI=1S/C42H49ClO6/c1-4-38-28(3)40(47-25-30-12-8-6-9-13-30)42(48-26-31-14-10-7-11-15-31)41(49-38)36-22-32(20-29-16-18-35(19-17-29)45-5-2)37(43)23-39(36)46-27-34-21-33(34)24-44/h6-19,22-23,28,33-34,38,40-42,44H,4-5,20-21,24-27H2,1-3H3/t28-,33+,34-,38-,40+,41+,42?/m1/s1.
What are the key properties of [(1R,2S)-2-[[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]methyl]cyclopropyl]methanol?
[(1R,2S)-2-[[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]methyl]cyclopropyl]methanol has a molecular weight of 685.30 g/mol, XLogP of 8.99, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-[[5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6R)-6-ethyl-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenoxy]methyl]cyclopropyl]methanol is sourced from PubChem (CID 90308364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).