[(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

C39H50O7 — CID 102590695

IUPAC[(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
SMILESCC[C@H](C[C@@H]1O[C@@]2(CC[C@@H]1C)C[C@H](OC(=O)c1ccccc1)[C@H](C)[C@H](CCOCc1ccccc1)O2)OCc1ccc(OC)cc1
InChIInChI=1S/C39H50O7/c1-5-33(43-27-31-16-18-34(41-4)19-17-31)24-36-28(2)20-22-39(46-36)25-37(44-38(40)32-14-10-7-11-15-32)29(3)35(45-39)21-23-42-26-30-12-8-6-9-13-30/h6-19,28-29,33,35-37H,5,20-27H2,1-4H3/t28-,29+,33+,35-,36-,37-,39-/m0/s1
InChIKeyHSBKRLLFCFTSGR-YECCBIOZSA-N
MW630.82 g/mol
LogP8.15
Rot. Bonds14

About [(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

[(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 (PubChem CID 102590695) has the molecular formula C39H50O7 and a molecular weight of 630.82 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102590695
Molecular FormulaC39H50O7
Molecular Weight630.82 g/mol
Exact Mass630.36
IUPAC Name[(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
SMILESCC[C@H](C[C@@H]1O[C@@]2(CC[C@@H]1C)C[C@H](OC(=O)c1ccccc1)[C@H](C)[C@H](CCOCc1ccccc1)O2)OCc1ccc(OC)cc1
InChIInChI=1S/C39H50O7/c1-5-33(43-27-31-16-18-34(41-4)19-17-31)24-36-28(2)20-22-39(46-36)25-37(44-38(40)32-14-10-7-11-15-32)29(3)35(45-39)21-23-42-26-30-12-8-6-9-13-30/h6-19,28-29,33,35-37H,5,20-27H2,1-4H3/t28-,29+,33+,35-,36-,37-,39-/m0/s1
InChIKeyHSBKRLLFCFTSGR-YECCBIOZSA-N
XLogP8.15
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.82
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
[(2R,3S,6S,8R,9S)-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
CID 11371480
[(3S,4R,5R)-4-[(4-methoxyphenyl)methoxy]-5-(phenylmethoxymethyl)oxolan-3-yl] benzoate
CID 10718315
(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
(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,4S,8S,9S,10S)-4,10-dimethyl-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-3,9-diol
CID 11799077
[(1R,2R,3S,4S,5R,6S)-2,4-dibenzoyloxy-6-[(4-methoxyphenyl)methoxy]-3-phenylmethoxy-5-(phenylmethoxymethoxy)cyclohexyl] benzoate
CID 10101963
(2S,4S,6S)-6-[(2R)-2-[(4-methoxyphenyl)methoxy]butyl]-2-[2-[(4-methoxyphenyl)methoxy]ethyl]-3,3-dimethyloxan-4-ol
CID 72945076
[(2R,3S,4S)-4-[(4-methoxyphenyl)methoxymethyl]-3,4-dimethyl-5-oxooxolan-2-yl] benzoate
CID 10810049
[2,5-dihydroxy-6-[(4-methoxyphenyl)methoxymethyl]-4-phenylmethoxyoxan-3-yl] benzoate
CID 171122808
[1-[(4S,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]pent-2-enyl] benzoate
CID 91502233
[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-2-[(4-methoxyphenyl)methoxymethyl]-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6S)-6-hydroxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-2-yl]methoxy]oxan-3-yl] benzoate
CID 171126488

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[C@H](C[C@@H]1O[C@@]2(CC[C@@H]1C)C[C@H](OC(=O)c1ccccc1)[C@H](C)[C@H](CCOCc1ccccc1)O2)OCc1ccc(OC)cc1.
What is the InChIKey of [(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?
The InChIKey is HSBKRLLFCFTSGR-YECCBIOZSA-N. The full InChI is InChI=1S/C39H50O7/c1-5-33(43-27-31-16-18-34(41-4)19-17-31)24-36-28(2)20-22-39(46-36)25-37(44-38(40)32-14-10-7-11-15-32)29(3)35(45-39)21-23-42-26-30-12-8-6-9-13-30/h6-19,28-29,33,35-37H,5,20-27H2,1-4H3/t28-,29+,33+,35-,36-,37-,39-/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 630.82 g/mol, XLogP of 8.15, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102590695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).