3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol

C20H34O2 — CID 74052674

IUPAC3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol
SMILESCC1=CCC2(C)CCC(O)(C(C)C)C2CC(O)C(C)=CCC1
InChIInChI=1S/C20H34O2/c1-14(2)20(22)12-11-19(5)10-9-15(3)7-6-8-16(4)17(21)13-18(19)20/h8-9,14,17-18,21-22H,6-7,10-13H2,1-5H3
InChIKeyVVZAWRAWPMNAAR-UHFFFAOYSA-N
MW306.49 g/mol
LogP4.62
Rot. Bonds1

About 3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol

3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol (PubChem CID 74052674) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol.

Molecular Properties

Compound Name3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol
PubChem CID74052674
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol
SMILESCC1=CCC2(C)CCC(O)(C(C)C)C2CC(O)C(C)=CCC1
InChIInChI=1S/C20H34O2/c1-14(2)20(22)12-11-19(5)10-9-15(3)7-6-8-16(4)17(21)13-18(19)20/h8-9,14,17-18,21-22H,6-7,10-13H2,1-5H3
InChIKeyVVZAWRAWPMNAAR-UHFFFAOYSA-N
XLogP4.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5E,9E)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-11-ol
CID 164666008
(1S,3aS,5E,8Z,10R,12aS)-1-hydroxy-3a,6,10-trimethyl-1-propan-2-yl-3,4,7,10,12,12a-hexahydro-2H-cyclopenta[11]annulen-11-one
CID 23425776
(1S,4R,6R,8E,11S,14S)-14-hydroxy-4,8,11-trimethyl-14-propan-2-yl-5-oxatricyclo[9.3.0.04,6]tetradec-8-en-3-one
CID 163107922
(1S,3Z,7E,11E)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-3,7,11-trien-1-ol
CID 71312555
(1S,3R,4E,8E,12S,13E)-4,8,12-trimethyl-1-propan-2-ylcyclotetradeca-4,8,13-triene-1,3-diol
CID 66852026
(1R,3S,4E,6S,9E,13E)-6,10,14-trimethyl-3-propan-2-ylcyclotetradeca-4,9,13-triene-1,3,8-triol
CID 135379679
(1R,3R,5S,6E,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-ol
CID 162884565
(1R,3S,5R,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-ol
CID 162884566
(1S,2Z,6Z,10E,13S)-2,6,10-trimethyl-13-prop-1-en-2-ylcyclotetradeca-2,6,10-trien-1-ol
CID 10266146
[(1R,2R,4aR,8aS)-2-hydroxy-4a,8-dimethyl-2-propan-2-yl-1,3,4,5,6,8a-hexahydronaphthalen-1-yl] acetate
CID 162996473
(1R,11R,12R)-4,8,12,15,15-pentamethylbicyclo[9.3.1]pentadeca-3,7-dien-12-ol
CID 91458889
[(3R,3aS,4S,8aR)-3-hydroxy-6,8a-dimethyl-3-propan-2-yl-1,2,3a,4,5,8-hexahydroazulen-4-yl] (2R)-2-methylbutanoate
CID 162915261

Frequently Asked Questions

What is the IUPAC name of 3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol?
The IUPAC name of 3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol (CID 74052674) is 3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol.
What is the SMILES notation for 3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol?
The canonical SMILES for 3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol is CC1=CCC2(C)CCC(O)(C(C)C)C2CC(O)C(C)=CCC1.
What is the InChIKey of 3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol?
The InChIKey is VVZAWRAWPMNAAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2/c1-14(2)20(22)12-11-19(5)10-9-15(3)7-6-8-16(4)17(21)13-18(19)20/h8-9,14,17-18,21-22H,6-7,10-13H2,1-5H3.
What are the key properties of 3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol?
3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol has a molecular weight of 306.49 g/mol, XLogP of 4.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydrocyclopenta[11]annulene-1,11-diol is sourced from PubChem (CID 74052674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).