(2S,3S,6S,8S,9S,10S)-3,9-dimethyl-2-[(2R)-2-phenylmethoxybutyl]-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-10-ol

C25H38O4 — CID 102532493

IUPAC(2S,3S,6S,8S,9S,10S)-3,9-dimethyl-2-[(2R)-2-phenylmethoxybutyl]-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-10-ol
SMILESC=CC[C@@H]1O[C@@]2(CC[C@H](C)[C@H](C[C@@H](CC)OCc3ccccc3)O2)C[C@H](O)[C@@H]1C
InChIInChI=1S/C25H38O4/c1-5-10-23-19(4)22(26)16-25(28-23)14-13-18(3)24(29-25)15-21(6-2)27-17-20-11-8-7-9-12-20/h5,7-9,11-12,18-19,21-24,26H,1,6,10,13-17H2,2-4H3/t18-,19-,21+,22-,23-,24-,25+/m0/s1
InChIKeyBRNDOQUCAWMHRM-JLYOJAPGSA-N
MW402.58 g/mol
LogP5.25
Rot. Bonds8

About (2S,3S,6S,8S,9S,10S)-3,9-dimethyl-2-[(2R)-2-phenylmethoxybutyl]-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-10-ol

(2S,3S,6S,8S,9S,10S)-3,9-dimethyl-2-[(2R)-2-phenylmethoxybutyl]-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-10-ol (PubChem CID 102532493) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is (2S,3S,6S,8S,9S,10S)-3,9-dimethyl-2-[(2R)-2-phenylmethoxybutyl]-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-10-ol.

Molecular Properties

Compound Name(2S,3S,6S,8S,9S,10S)-3,9-dimethyl-2-[(2R)-2-phenylmethoxybutyl]-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-10-ol
PubChem CID102532493
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name(2S,3S,6S,8S,9S,10S)-3,9-dimethyl-2-[(2R)-2-phenylmethoxybutyl]-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-10-ol
SMILESC=CC[C@@H]1O[C@@]2(CC[C@H](C)[C@H](C[C@@H](CC)OCc3ccccc3)O2)C[C@H](O)[C@@H]1C
InChIInChI=1S/C25H38O4/c1-5-10-23-19(4)22(26)16-25(28-23)14-13-18(3)24(29-25)15-21(6-2)27-17-20-11-8-7-9-12-20/h5,7-9,11-12,18-19,21-24,26H,1,6,10,13-17H2,2-4H3/t18-,19-,21+,22-,23-,24-,25+/m0/s1
InChIKeyBRNDOQUCAWMHRM-JLYOJAPGSA-N
XLogP5.25
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S,6S,8S,9S,10S)-3,9-dimethyl-2-[(2R)-2-phenylmethoxybutyl]-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-10-ol with MolForge

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Related Compounds

[(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
[(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,3R,5R)-5-[(1R)-1-phenylmethoxypropyl]-2-prop-2-enyloxolan-3-ol
CID 130262553
(2S,3S,6R,8S,9S,10S)-8-[(3R)-3-(hydroxymethyl)pentyl]-2-[(2R)-2-hydroxypropyl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-10-ol
CID 10904442
(2R,3R,5R)-5-[(1R)-1-phenylmethoxyhexyl]-2-prop-2-enyloxolan-3-ol
CID 130262414
[(2R,3S,6S,8R,9S)-3,9-dimethyl-8-(2-phenylmethoxyethyl)-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
CID 11371480
(2S,3S,4S,5R,6S)-6-methoxy-4,5-bis(phenylmethoxy)-2-prop-2-enyloxan-3-ol
CID 102372231
1-(1-propan-2-ylcyclopropyl)butan-2-yloxymethylbenzene
CID 91011115
(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
(3R)-3-phenylmethoxypentan-1-ol
CID 130841649
hexan-3-yloxymethylbenzene
CID 20782034
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CID 57355663

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S,8S,9S,10S)-3,9-dimethyl-2-[(2R)-2-phenylmethoxybutyl]-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-10-ol?
The IUPAC name of (2S,3S,6S,8S,9S,10S)-3,9-dimethyl-2-[(2R)-2-phenylmethoxybutyl]-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-10-ol (CID 102532493) is (2S,3S,6S,8S,9S,10S)-3,9-dimethyl-2-[(2R)-2-phenylmethoxybutyl]-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-10-ol.
What is the SMILES notation for (2S,3S,6S,8S,9S,10S)-3,9-dimethyl-2-[(2R)-2-phenylmethoxybutyl]-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-10-ol?
The canonical SMILES for (2S,3S,6S,8S,9S,10S)-3,9-dimethyl-2-[(2R)-2-phenylmethoxybutyl]-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-10-ol is C=CC[C@@H]1O[C@@]2(CC[C@H](C)[C@H](C[C@@H](CC)OCc3ccccc3)O2)C[C@H](O)[C@@H]1C.
What is the InChIKey of (2S,3S,6S,8S,9S,10S)-3,9-dimethyl-2-[(2R)-2-phenylmethoxybutyl]-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-10-ol?
The InChIKey is BRNDOQUCAWMHRM-JLYOJAPGSA-N. The full InChI is InChI=1S/C25H38O4/c1-5-10-23-19(4)22(26)16-25(28-23)14-13-18(3)24(29-25)15-21(6-2)27-17-20-11-8-7-9-12-20/h5,7-9,11-12,18-19,21-24,26H,1,6,10,13-17H2,2-4H3/t18-,19-,21+,22-,23-,24-,25+/m0/s1.
What are the key properties of (2S,3S,6S,8S,9S,10S)-3,9-dimethyl-2-[(2R)-2-phenylmethoxybutyl]-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-10-ol?
(2S,3S,6S,8S,9S,10S)-3,9-dimethyl-2-[(2R)-2-phenylmethoxybutyl]-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-10-ol has a molecular weight of 402.58 g/mol, XLogP of 5.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6S,8S,9S,10S)-3,9-dimethyl-2-[(2R)-2-phenylmethoxybutyl]-8-prop-2-enyl-1,7-dioxaspiro[5.5]undecan-10-ol is sourced from PubChem (CID 102532493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).