(1S,1'R,2S,4R,6S)-4,5',5',7,7-pentamethylspiro[bicyclo[2.2.2]octane-6,3'-cyclohexane]-1',2-diol

C18H32O2 — CID 11878674

IUPAC(1S,1'R,2S,4R,6S)-4,5',5',7,7-pentamethylspiro[bicyclo[2.2.2]octane-6,3'-cyclohexane]-1',2-diol
SMILESCC1(C)C[C@@H](O)C[C@]2(C1)C[C@]1(C)C[C@H](O)[C@H]2C(C)(C)C1
InChIInChI=1S/C18H32O2/c1-15(2)6-12(19)7-18(9-15)11-17(5)8-13(20)14(18)16(3,4)10-17/h12-14,19-20H,6-11H2,1-5H3/t12-,13+,14+,17-,18+/m1/s1
InChIKeyOYKKAFUDCTVRPS-ZCHQSPEWSA-N
MW280.45 g/mol
LogP3.75
Rot. Bonds

About (1S,1'R,2S,4R,6S)-4,5',5',7,7-pentamethylspiro[bicyclo[2.2.2]octane-6,3'-cyclohexane]-1',2-diol

(1S,1'R,2S,4R,6S)-4,5',5',7,7-pentamethylspiro[bicyclo[2.2.2]octane-6,3'-cyclohexane]-1',2-diol (PubChem CID 11878674) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is (1S,1'R,2S,4R,6S)-4,5',5',7,7-pentamethylspiro[bicyclo[2.2.2]octane-6,3'-cyclohexane]-1',2-diol.

Molecular Properties

Compound Name(1S,1'R,2S,4R,6S)-4,5',5',7,7-pentamethylspiro[bicyclo[2.2.2]octane-6,3'-cyclohexane]-1',2-diol
PubChem CID11878674
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name(1S,1'R,2S,4R,6S)-4,5',5',7,7-pentamethylspiro[bicyclo[2.2.2]octane-6,3'-cyclohexane]-1',2-diol
SMILESCC1(C)C[C@@H](O)C[C@]2(C1)C[C@]1(C)C[C@H](O)[C@H]2C(C)(C)C1
InChIInChI=1S/C18H32O2/c1-15(2)6-12(19)7-18(9-15)11-17(5)8-13(20)14(18)16(3,4)10-17/h12-14,19-20H,6-11H2,1-5H3/t12-,13+,14+,17-,18+/m1/s1
InChIKeyOYKKAFUDCTVRPS-ZCHQSPEWSA-N
XLogP3.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,1'R,2S,4R,6S)-4,5',5',7,7-pentamethylspiro[bicyclo[2.2.2]octane-6,3'-cyclohexane]-1',2-diol with MolForge

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Related Compounds

(1S,1'S,2R,4S,6S)-4,5',5',7,7-pentamethylspiro[bicyclo[2.2.2]octane-6,3'-cyclohexane]-1',2-diol
CID 124865438
3,3,5,5-tetramethylcyclohexan-1-ol;dihydrochloride
CID 141116426
1,5,5-trimethylcyclohexane-1,3-diol
CID 12684659
2-(hydroxymethyl)-3,3,5,5-tetramethylcyclohexan-1-ol
CID 130126601
trans-(1S,5S)-5-hydroxy-1,3,3-trimethylcyclohexane-1-carboxylic acid
CID 97135622
(1R,3R,4R,7R,9S,10R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,14-triol
CID 171156793
(1S,3S,4S,7R,9R,10S,13R,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-3,7,14-triol
CID 98063176
5,5,7,7-tetramethylspiro[2.5]octan-2-amine
CID 103961210
7-methyltricyclo[5.1.1.01,5]nonane
CID 123707338
(1S,3R,4S,5S,7S,9S,10R,12R,13R)-5-(hydroxymethyl)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-3,7-diol
CID 53230112
3,3-dimethylcyclobutane-1,2-diol
CID 12791421
(1R,2R,3R)-2-bromo-1,5,5-trimethylcyclohexane-1,3-diol
CID 101131576

Frequently Asked Questions

What is the IUPAC name of (1S,1'R,2S,4R,6S)-4,5',5',7,7-pentamethylspiro[bicyclo[2.2.2]octane-6,3'-cyclohexane]-1',2-diol?
The IUPAC name of (1S,1'R,2S,4R,6S)-4,5',5',7,7-pentamethylspiro[bicyclo[2.2.2]octane-6,3'-cyclohexane]-1',2-diol (CID 11878674) is (1S,1'R,2S,4R,6S)-4,5',5',7,7-pentamethylspiro[bicyclo[2.2.2]octane-6,3'-cyclohexane]-1',2-diol.
What is the SMILES notation for (1S,1'R,2S,4R,6S)-4,5',5',7,7-pentamethylspiro[bicyclo[2.2.2]octane-6,3'-cyclohexane]-1',2-diol?
The canonical SMILES for (1S,1'R,2S,4R,6S)-4,5',5',7,7-pentamethylspiro[bicyclo[2.2.2]octane-6,3'-cyclohexane]-1',2-diol is CC1(C)C[C@@H](O)C[C@]2(C1)C[C@]1(C)C[C@H](O)[C@H]2C(C)(C)C1.
What is the InChIKey of (1S,1'R,2S,4R,6S)-4,5',5',7,7-pentamethylspiro[bicyclo[2.2.2]octane-6,3'-cyclohexane]-1',2-diol?
The InChIKey is OYKKAFUDCTVRPS-ZCHQSPEWSA-N. The full InChI is InChI=1S/C18H32O2/c1-15(2)6-12(19)7-18(9-15)11-17(5)8-13(20)14(18)16(3,4)10-17/h12-14,19-20H,6-11H2,1-5H3/t12-,13+,14+,17-,18+/m1/s1.
What are the key properties of (1S,1'R,2S,4R,6S)-4,5',5',7,7-pentamethylspiro[bicyclo[2.2.2]octane-6,3'-cyclohexane]-1',2-diol?
(1S,1'R,2S,4R,6S)-4,5',5',7,7-pentamethylspiro[bicyclo[2.2.2]octane-6,3'-cyclohexane]-1',2-diol has a molecular weight of 280.45 g/mol, XLogP of 3.75, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1'R,2S,4R,6S)-4,5',5',7,7-pentamethylspiro[bicyclo[2.2.2]octane-6,3'-cyclohexane]-1',2-diol is sourced from PubChem (CID 11878674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).