[(2R,3S,6S,8R,9S)-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]methanol

C21H32O4 — CID 11371480

IUPAC[(2R,3S,6S,8R,9S)-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
SMILESC[C@H]1CC[C@]2(CC[C@H](C)[C@@H](CCOCc3ccccc3)O2)O[C@H]1CO
InChIInChI=1S/C21H32O4/c1-16-8-11-21(12-9-17(2)20(14-22)25-21)24-19(16)10-13-23-15-18-6-4-3-5-7-18/h3-7,16-17,19-20,22H,8-15H2,1-2H3/t16-,17-,19+,20-,21-/m0/s1
InChIKeyUWQDMOKPSCYEFR-WJRACZLCSA-N
MW348.48 g/mol
LogP3.91
Rot. Bonds6

About [(2R,3S,6S,8R,9S)-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]methanol

[(2R,3S,6S,8R,9S)-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]methanol (PubChem CID 11371480) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is [(2R,3S,6S,8R,9S)-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3S,6S,8R,9S)-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
PubChem CID11371480
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name[(2R,3S,6S,8R,9S)-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
SMILESC[C@H]1CC[C@]2(CC[C@H](C)[C@@H](CCOCc3ccccc3)O2)O[C@H]1CO
InChIInChI=1S/C21H32O4/c1-16-8-11-21(12-9-17(2)20(14-22)25-21)24-19(16)10-13-23-15-18-6-4-3-5-7-18/h3-7,16-17,19-20,22H,8-15H2,1-2H3/t16-,17-,19+,20-,21-/m0/s1
InChIKeyUWQDMOKPSCYEFR-WJRACZLCSA-N
XLogP3.91
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
(2R,3S,6R,7S)-2-(hydroxymethyl)-6-phenylmethoxy-7-(2-phenylmethoxyethyl)oxepan-3-ol
CID 122207088
2-[(1R)-2-methylcyclopropyl]ethoxymethylbenzene
CID 158778090
(3aS,5S,6R,6aS)-5-(hydroxymethyl)-2,2-dimethyl-3a-(3-phenylmethoxypropyl)-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxol-6-ol
CID 10860699
(1R)-1-[(4R,5R)-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 70675862
[(2S,3S,6S)-3-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]oxan-2-yl]methanol
CID 11140431
[(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
[(4R,5S)-2,2,5-trimethyl-5-(3-phenylmethoxypropyl)-1,3-dioxolan-4-yl]methanol
CID 10968408
2,8-bis(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecane-4,10-diol;2,8-bis(phenylmethoxymethyl)-1,7-dioxaspiro[5.5]undecane;(8-ethyl-1,7-dioxaspiro[5.5]undecan-2-yl)methanol
CID 158052260
[(2S,7R,8S,9R)-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,6-dioxaspiro[4.5]decan-2-yl]methanol
CID 135033374
(4R,5R)-2,2,5-trimethyl-4-[(E)-6-phenylmethoxyhex-3-enyl]-1,3-dioxane
CID 21160243
[(2S,3R)-3-methyl-3-(phenylmethoxymethyl)oxiran-2-yl]methanol
CID 121000774

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S,8R,9S)-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]methanol?
The IUPAC name of [(2R,3S,6S,8R,9S)-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]methanol (CID 11371480) is [(2R,3S,6S,8R,9S)-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]methanol.
What is the SMILES notation for [(2R,3S,6S,8R,9S)-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]methanol?
The canonical SMILES for [(2R,3S,6S,8R,9S)-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]methanol is C[C@H]1CC[C@]2(CC[C@H](C)[C@@H](CCOCc3ccccc3)O2)O[C@H]1CO.
What is the InChIKey of [(2R,3S,6S,8R,9S)-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]methanol?
The InChIKey is UWQDMOKPSCYEFR-WJRACZLCSA-N. The full InChI is InChI=1S/C21H32O4/c1-16-8-11-21(12-9-17(2)20(14-22)25-21)24-19(16)10-13-23-15-18-6-4-3-5-7-18/h3-7,16-17,19-20,22H,8-15H2,1-2H3/t16-,17-,19+,20-,21-/m0/s1.
What are the key properties of [(2R,3S,6S,8R,9S)-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]methanol?
[(2R,3S,6S,8R,9S)-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]methanol has a molecular weight of 348.48 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S,8R,9S)-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]methanol is sourced from PubChem (CID 11371480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).