(1R,2S,3R,4S)-2,3-bis(dec-9-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol

C30H54O2 — CID 10961295

IUPAC(1R,2S,3R,4S)-2,3-bis(dec-9-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol
SMILESC=CCCCCCCCC[C@@]1(O)[C@@](O)(CCCCCCCCC=C)[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C30H54O2/c1-6-8-10-12-14-16-18-20-23-29(31)26-22-25-28(5,27(26,3)4)30(29,32)24-21-19-17-15-13-11-9-7-2/h6-7,26,31-32H,1-2,8-25H2,3-5H3/t26-,28+,29+,30-/m0/s1
InChIKeyQYSKLDWWBWCAAM-XQVPNCLKSA-N
MW446.76 g/mol
LogP8.52
Rot. Bonds18

About (1R,2S,3R,4S)-2,3-bis(dec-9-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol

(1R,2S,3R,4S)-2,3-bis(dec-9-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol (PubChem CID 10961295) has the molecular formula C30H54O2 and a molecular weight of 446.76 g/mol. Its IUPAC name is (1R,2S,3R,4S)-2,3-bis(dec-9-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol.

Molecular Properties

Compound Name(1R,2S,3R,4S)-2,3-bis(dec-9-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol
PubChem CID10961295
Molecular FormulaC30H54O2
Molecular Weight446.76 g/mol
Exact Mass446.41
IUPAC Name(1R,2S,3R,4S)-2,3-bis(dec-9-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol
SMILESC=CCCCCCCCC[C@@]1(O)[C@@](O)(CCCCCCCCC=C)[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C30H54O2/c1-6-8-10-12-14-16-18-20-23-29(31)26-22-25-28(5,27(26,3)4)30(29,32)24-21-19-17-15-13-11-9-7-2/h6-7,26,31-32H,1-2,8-25H2,3-5H3/t26-,28+,29+,30-/m0/s1
InChIKeyQYSKLDWWBWCAAM-XQVPNCLKSA-N
XLogP8.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.76
LogP ≤ 58.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Bicyclo[2.2.1]heptan-2-ol, 2-allyl-1,7,7-trimethyl-
CID 4918971
(1R,2R,4R)-1,7,7-Trimethyl-2-(2-propen-1-yl)bicyclo(2.2.1)heptan-2-ol
CID 1506016
2,3-Bis(ethenyl)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol
CID 22967276
2-But-3-en-2-yl-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 68836192
2-[(2R)-but-3-en-2-yl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 134964190
2-(But-3-en-1-yl)-3,3-dimethylbicyclo[2.2.1]heptan-2-ol
CID 21392284
(1S,2S,4R)-1,7,7-trimethyl-2-prop-2-enylbicyclo[2.2.1]heptan-2-ol
CID 23376246
3-Ethenyl-1,7,7-trimethyl-2-prop-2-enylbicyclo[2.2.1]heptane-2,3-diol
CID 59068251
2-But-3-enyl-3,3-diethylbicyclo[2.2.1]heptan-2-ol
CID 68130864
(1S,2R,4R)-1,7,7-trimethyl-2-prop-2-enylbicyclo[2.2.1]heptan-2-ol
CID 68837229
(1R,2S,4R)-1,7,7-trimethyl-2-prop-2-enylbicyclo[2.2.1]heptan-2-ol
CID 6558679
(1S,2S,4S)-1,7,7-trimethyl-2-prop-2-enylbicyclo[2.2.1]heptan-2-ol
CID 7321879

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-2,3-bis(dec-9-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol?
The IUPAC name of (1R,2S,3R,4S)-2,3-bis(dec-9-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol (CID 10961295) is (1R,2S,3R,4S)-2,3-bis(dec-9-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol.
What is the SMILES notation for (1R,2S,3R,4S)-2,3-bis(dec-9-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol?
The canonical SMILES for (1R,2S,3R,4S)-2,3-bis(dec-9-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol is C=CCCCCCCCC[C@@]1(O)[C@@](O)(CCCCCCCCC=C)[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of (1R,2S,3R,4S)-2,3-bis(dec-9-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol?
The InChIKey is QYSKLDWWBWCAAM-XQVPNCLKSA-N. The full InChI is InChI=1S/C30H54O2/c1-6-8-10-12-14-16-18-20-23-29(31)26-22-25-28(5,27(26,3)4)30(29,32)24-21-19-17-15-13-11-9-7-2/h6-7,26,31-32H,1-2,8-25H2,3-5H3/t26-,28+,29+,30-/m0/s1.
What are the key properties of (1R,2S,3R,4S)-2,3-bis(dec-9-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol?
(1R,2S,3R,4S)-2,3-bis(dec-9-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol has a molecular weight of 446.76 g/mol, XLogP of 8.52, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-2,3-bis(dec-9-enyl)-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diol is sourced from PubChem (CID 10961295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).