(2S,3S,4S,8S,9S,10S)-4,10-dimethyl-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-3,9-diol

C29H40O6 — CID 11799077

IUPAC(2S,3S,4S,8S,9S,10S)-4,10-dimethyl-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-3,9-diol
SMILESC[C@H]1CC2(C[C@H](C)[C@H](O)[C@H](CCOCc3ccccc3)O2)O[C@@H](CCOCc2ccccc2)[C@H]1O
InChIInChI=1S/C29H40O6/c1-21-17-29(34-25(27(21)30)13-15-32-19-23-9-5-3-6-10-23)18-22(2)28(31)26(35-29)14-16-33-20-24-11-7-4-8-12-24/h3-12,21-22,25-28,30-31H,13-20H2,1-2H3/t21-,22-,25-,26-,27-,28-,29?/m0/s1
InChIKeyFUYGRRZKCQSMIN-TWBXOLNTSA-N
MW484.63 g/mol
LogP4.47
Rot. Bonds10

About (2S,3S,4S,8S,9S,10S)-4,10-dimethyl-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-3,9-diol

(2S,3S,4S,8S,9S,10S)-4,10-dimethyl-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-3,9-diol (PubChem CID 11799077) has the molecular formula C29H40O6 and a molecular weight of 484.63 g/mol. Its IUPAC name is (2S,3S,4S,8S,9S,10S)-4,10-dimethyl-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-3,9-diol.

Molecular Properties

Compound Name(2S,3S,4S,8S,9S,10S)-4,10-dimethyl-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-3,9-diol
PubChem CID11799077
Molecular FormulaC29H40O6
Molecular Weight484.63 g/mol
Exact Mass484.28
IUPAC Name(2S,3S,4S,8S,9S,10S)-4,10-dimethyl-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-3,9-diol
SMILESC[C@H]1CC2(C[C@H](C)[C@H](O)[C@H](CCOCc3ccccc3)O2)O[C@@H](CCOCc2ccccc2)[C@H]1O
InChIInChI=1S/C29H40O6/c1-21-17-29(34-25(27(21)30)13-15-32-19-23-9-5-3-6-10-23)18-22(2)28(31)26(35-29)14-16-33-20-24-11-7-4-8-12-24/h3-12,21-22,25-28,30-31H,13-20H2,1-2H3/t21-,22-,25-,26-,27-,28-,29?/m0/s1
InChIKeyFUYGRRZKCQSMIN-TWBXOLNTSA-N
XLogP4.47
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.63
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,8S,9S,10S)-4,10-dimethyl-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-3,9-diol with MolForge

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Related Compounds

[(2R,3S,6S,8R,9S)-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
CID 11371480
(4S,5S,6S)-2,2-dimethyl-4-(2-phenylmethoxyethyl)-6-(trifluoromethyl)-1,3-dioxan-5-ol
CID 10426992
2-[(1R)-2-methylcyclopropyl]ethoxymethylbenzene
CID 158778090
2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxane
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(1R)-1-[(4R,5R)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 70675862
(R)-[(4R,5S)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]-phenylmethanol
CID 46918773
(4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane
CID 56594681
(5S)-3,3-diethyl-5-(2-phenylmethoxyethyl)pyrrolidin-2-ol
CID 146252625
(2S,8S)-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-dione
CID 10671347
(3R,4S,5S,6R)-3,5-dimethyl-4-phenylmethoxy-6-(2-phenylmethoxyethyl)oxan-2-one
CID 134866923
methyl (2S,3R,6S)-3-methyl-2-(2-phenylmethoxyethyl)-3,6-dihydro-2H-pyran-6-carboxylate
CID 25258640
(4S,5R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-phenyl-1,3-dioxan-5-ol
CID 11313942

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,8S,9S,10S)-4,10-dimethyl-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-3,9-diol?
The IUPAC name of (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) is (2S,3S,4S,8S,9S,10S)-4,10-dimethyl-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-3,9-diol.
What is the SMILES notation for (2S,3S,4S,8S,9S,10S)-4,10-dimethyl-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-3,9-diol?
The canonical SMILES for (2S,3S,4S,8S,9S,10S)-4,10-dimethyl-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-3,9-diol is C[C@H]1CC2(C[C@H](C)[C@H](O)[C@H](CCOCc3ccccc3)O2)O[C@@H](CCOCc2ccccc2)[C@H]1O.
What is the InChIKey of (2S,3S,4S,8S,9S,10S)-4,10-dimethyl-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-3,9-diol?
The InChIKey is FUYGRRZKCQSMIN-TWBXOLNTSA-N. The full InChI is InChI=1S/C29H40O6/c1-21-17-29(34-25(27(21)30)13-15-32-19-23-9-5-3-6-10-23)18-22(2)28(31)26(35-29)14-16-33-20-24-11-7-4-8-12-24/h3-12,21-22,25-28,30-31H,13-20H2,1-2H3/t21-,22-,25-,26-,27-,28-,29?/m0/s1.
What are the key properties of (2S,3S,4S,8S,9S,10S)-4,10-dimethyl-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-3,9-diol?
(2S,3S,4S,8S,9S,10S)-4,10-dimethyl-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-3,9-diol has a molecular weight of 484.63 g/mol, XLogP of 4.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,8S,9S,10S)-4,10-dimethyl-2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-3,9-diol is sourced from PubChem (CID 11799077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).