(2S,3S,4S)-4-[(2R,3R,4R,6R,8S,9S)-2-[(2R,3S,4S)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-ol

C39H60O8 — CID 132557258

IUPAC(2S,3S,4S)-4-[(2R,3R,4R,6R,8S,9S)-2-[(2R,3S,4S)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-ol
SMILESCOc1ccc(COC[C@H](C)[C@H](O)[C@H](C)[C@H]2O[C@@]3(CC[C@@H]2C)C[C@@H](OC)[C@@H](C)[C@@H]([C@H](C)[C@@H](O)[C@@H](C)COCc2ccccc2)O3)cc1
InChIInChI=1S/C39H60O8/c1-25-18-19-39(46-37(25)29(5)35(40)26(2)21-45-24-32-14-16-33(42-7)17-15-32)20-34(43-8)28(4)38(47-39)30(6)36(41)27(3)22-44-23-31-12-10-9-11-13-31/h9-17,25-30,34-38,40-41H,18-24H2,1-8H3/t25-,26-,27-,28+,29-,30+,34+,35-,36-,37-,38-,39+/m0/s1
InChIKeySEHPYULSEBSUNX-ISECCUJISA-N
MW656.90 g/mol
LogP6.65
Rot. Bonds16

About (2S,3S,4S)-4-[(2R,3R,4R,6R,8S,9S)-2-[(2R,3S,4S)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-ol

(2S,3S,4S)-4-[(2R,3R,4R,6R,8S,9S)-2-[(2R,3S,4S)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-ol (PubChem CID 132557258) has the molecular formula C39H60O8 and a molecular weight of 656.90 g/mol. Its IUPAC name is (2S,3S,4S)-4-[(2R,3R,4R,6R,8S,9S)-2-[(2R,3S,4S)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-ol.

Molecular Properties

Compound Name(2S,3S,4S)-4-[(2R,3R,4R,6R,8S,9S)-2-[(2R,3S,4S)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-ol
PubChem CID132557258
Molecular FormulaC39H60O8
Molecular Weight656.90 g/mol
Exact Mass656.43
IUPAC Name(2S,3S,4S)-4-[(2R,3R,4R,6R,8S,9S)-2-[(2R,3S,4S)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-ol
SMILESCOc1ccc(COC[C@H](C)[C@H](O)[C@H](C)[C@H]2O[C@@]3(CC[C@@H]2C)C[C@@H](OC)[C@@H](C)[C@@H]([C@H](C)[C@@H](O)[C@@H](C)COCc2ccccc2)O3)cc1
InChIInChI=1S/C39H60O8/c1-25-18-19-39(46-37(25)29(5)35(40)26(2)21-45-24-32-14-16-33(42-7)17-15-32)20-34(43-8)28(4)38(47-39)30(6)36(41)27(3)22-44-23-31-12-10-9-11-13-31/h9-17,25-30,34-38,40-41H,18-24H2,1-8H3/t25-,26-,27-,28+,29-,30+,34+,35-,36-,37-,38-,39+/m0/s1
InChIKeySEHPYULSEBSUNX-ISECCUJISA-N
XLogP6.65
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.90
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2S,3S,4S)-4-[(2R,3R,4R,6R,8S,9S)-2-[(2R,3S,4S)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S,4S)-4-[(2R,3R,4R,6S,8S,9S)-2-[(2R,3S,4S)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-ol
CID 135025961
[(2S,3S,6R,8S,9R,10S)-2-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-10-yl] benzoate
CID 102590695
(2R,3R,4R)-3-hydroxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 10491992
(2S)-2-[(4S,5S,6R)-6-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-ol
CID 11315402
(2R,3S,4S,5S,6S)-2-[(1R)-1,2-bis(phenylmethoxy)ethyl]-6-methoxy-5-[(4-methoxyphenyl)methoxy]-3,4-bis(phenylmethoxy)oxane
CID 101344107
[(2S,3S,6R,8S,9R,10S)-8-(1,3-dithian-2-ylmethyl)-2-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-yl] benzoate
CID 25228779
(3aR,5R,6S,6aR)-5-[(1R)-2-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11813327
(3aR,5R,6S,6aR)-6-[(4-methoxyphenyl)methoxy]-5-[(1R)-1-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyethyl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11071701
(2R,3S,4S)-3-hydroxy-N-methoxy-5-[(4-methoxyphenyl)methoxy]-N,2,4-trimethylpentanamide
CID 11141931
1-[[(1S,2S,3S,4R,5S,6R)-2,5-bis[(4-methoxyphenyl)methoxy]-3,4,6-tris(phenylmethoxy)cyclohexyl]oxymethyl]-4-methoxybenzene
CID 11764294
benzyl (2S)-2-[(2S,4S,5R,6S)-6-[(2R)-but-3-en-2-yl]-2-hydroxy-4-[(4-methoxyphenyl)methoxy]-5-methyloxan-2-yl]propanoate
CID 101261594
(2R)-2-[(1S)-2-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyethyl]oxirane
CID 140633194

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-[(2R,3R,4R,6R,8S,9S)-2-[(2R,3S,4S)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-ol?
The IUPAC name of (2S,3S,4S)-4-[(2R,3R,4R,6R,8S,9S)-2-[(2R,3S,4S)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-ol (CID 132557258) is (2S,3S,4S)-4-[(2R,3R,4R,6R,8S,9S)-2-[(2R,3S,4S)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-ol.
What is the SMILES notation for (2S,3S,4S)-4-[(2R,3R,4R,6R,8S,9S)-2-[(2R,3S,4S)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-ol?
The canonical SMILES for (2S,3S,4S)-4-[(2R,3R,4R,6R,8S,9S)-2-[(2R,3S,4S)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-ol is COc1ccc(COC[C@H](C)[C@H](O)[C@H](C)[C@H]2O[C@@]3(CC[C@@H]2C)C[C@@H](OC)[C@@H](C)[C@@H]([C@H](C)[C@@H](O)[C@@H](C)COCc2ccccc2)O3)cc1.
What is the InChIKey of (2S,3S,4S)-4-[(2R,3R,4R,6R,8S,9S)-2-[(2R,3S,4S)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-ol?
The InChIKey is SEHPYULSEBSUNX-ISECCUJISA-N. The full InChI is InChI=1S/C39H60O8/c1-25-18-19-39(46-37(25)29(5)35(40)26(2)21-45-24-32-14-16-33(42-7)17-15-32)20-34(43-8)28(4)38(47-39)30(6)36(41)27(3)22-44-23-31-12-10-9-11-13-31/h9-17,25-30,34-38,40-41H,18-24H2,1-8H3/t25-,26-,27-,28+,29-,30+,34+,35-,36-,37-,38-,39+/m0/s1.
What are the key properties of (2S,3S,4S)-4-[(2R,3R,4R,6R,8S,9S)-2-[(2R,3S,4S)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-ol?
(2S,3S,4S)-4-[(2R,3R,4R,6R,8S,9S)-2-[(2R,3S,4S)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-ol has a molecular weight of 656.90 g/mol, XLogP of 6.65, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-[(2R,3R,4R,6R,8S,9S)-2-[(2R,3S,4S)-3-hydroxy-4-methyl-5-phenylmethoxypentan-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-1-[(4-methoxyphenyl)methoxy]-2-methylpentan-3-ol is sourced from PubChem (CID 132557258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).