4b,8,8-trimethyl-2-propan-2-yl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,10-diol

C20H34O2 — CID 102239715

IUPAC4b,8,8-trimethyl-2-propan-2-yl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,10-diol
SMILESCC(C)C1(O)C=C2C(O)CC3C(C)(C)CCCC3(C)C2CC1
InChIInChI=1S/C20H34O2/c1-13(2)20(22)10-7-15-14(12-20)16(21)11-17-18(3,4)8-6-9-19(15,17)5/h12-13,15-17,21-22H,6-11H2,1-5H3
InChIKeyHJVQQRVLPOWHPO-UHFFFAOYSA-N
MW306.49 g/mol
LogP4.31
Rot. Bonds1

About 4b,8,8-trimethyl-2-propan-2-yl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,10-diol

4b,8,8-trimethyl-2-propan-2-yl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,10-diol (PubChem CID 102239715) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is 4b,8,8-trimethyl-2-propan-2-yl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,10-diol.

Molecular Properties

Compound Name4b,8,8-trimethyl-2-propan-2-yl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,10-diol
PubChem CID102239715
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name4b,8,8-trimethyl-2-propan-2-yl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,10-diol
SMILESCC(C)C1(O)C=C2C(O)CC3C(C)(C)CCCC3(C)C2CC1
InChIInChI=1S/C20H34O2/c1-13(2)20(22)10-7-15-14(12-20)16(21)11-17-18(3,4)8-6-9-19(15,17)5/h12-13,15-17,21-22H,6-11H2,1-5H3
InChIKeyHJVQQRVLPOWHPO-UHFFFAOYSA-N
XLogP4.31
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 ≤ 54.31
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

(4aR,7R)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol
CID 91747194
7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol
CID 162910734
(4aR,4bR,7S,10aS)-7-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
CID 102251005
(1R,4aR,6S,7R,9R,10aR)-6,7,9-trihydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 71578078
methyl (1R,4aR,4bR,7S,9R,10aR)-7-ethoxy-9-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 12047559
(1R,4aS,4bS,7S,10aS)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 124871204
(1R,4aS,4bR,7S,10aR)-7-hydroxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 26080058
(7R)-2,2,6-trimethylbicyclo[4.2.0]octan-7-ol
CID 89331828
(4R,6R,7aR,10aS,11bR)-6-hydroxy-4,9,9,11b-tetramethyl-7a-propan-2-yl-2,3,4a,5,6,10a,11,11a-octahydro-1H-naphtho[1,2-f][1,3]benzodioxole-4-carboxylic acid
CID 102192518
2,7-dihydroxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-9-one
CID 163027027
3,4,4a,8,8-pentamethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-ol
CID 71336816
(1R,2S,4aS,4bR,8aS)-4b,8,8-trimethyl-2-propan-2-yl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthrene-1,2-diol
CID 164613753

Frequently Asked Questions

What is the IUPAC name of 4b,8,8-trimethyl-2-propan-2-yl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,10-diol?
The IUPAC name of 4b,8,8-trimethyl-2-propan-2-yl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,10-diol (CID 102239715) is 4b,8,8-trimethyl-2-propan-2-yl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,10-diol.
What is the SMILES notation for 4b,8,8-trimethyl-2-propan-2-yl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,10-diol?
The canonical SMILES for 4b,8,8-trimethyl-2-propan-2-yl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,10-diol is CC(C)C1(O)C=C2C(O)CC3C(C)(C)CCCC3(C)C2CC1.
What is the InChIKey of 4b,8,8-trimethyl-2-propan-2-yl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,10-diol?
The InChIKey is HJVQQRVLPOWHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2/c1-13(2)20(22)10-7-15-14(12-20)16(21)11-17-18(3,4)8-6-9-19(15,17)5/h12-13,15-17,21-22H,6-11H2,1-5H3.
What are the key properties of 4b,8,8-trimethyl-2-propan-2-yl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,10-diol?
4b,8,8-trimethyl-2-propan-2-yl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,10-diol has a molecular weight of 306.49 g/mol, XLogP of 4.31, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4b,8,8-trimethyl-2-propan-2-yl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,10-diol is sourced from PubChem (CID 102239715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).