1,1,4a-trimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol

C20H30O2 — CID 163002569

IUPAC1,1,4a-trimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
SMILESCC(C)c1cc2c(cc1O)CCC1C2(C)CCC(O)C1(C)C
InChIInChI=1S/C20H30O2/c1-12(2)14-11-15-13(10-16(14)21)6-7-17-19(3,4)18(22)8-9-20(15,17)5/h10-12,17-18,21-22H,6-9H2,1-5H3
InChIKeyCYCUDJXIJBGDKE-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.52
Rot. Bonds1

About 1,1,4a-trimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol

1,1,4a-trimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol (PubChem CID 163002569) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 1,1,4a-trimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol.

Molecular Properties

Compound Name1,1,4a-trimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
PubChem CID163002569
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name1,1,4a-trimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
SMILESCC(C)c1cc2c(cc1O)CCC1C2(C)CCC(O)C1(C)C
InChIInChI=1S/C20H30O2/c1-12(2)14-11-15-13(10-16(14)21)6-7-17-19(3,4)18(22)8-9-20(15,17)5/h10-12,17-18,21-22H,6-9H2,1-5H3
InChIKeyCYCUDJXIJBGDKE-UHFFFAOYSA-N
XLogP4.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1,1,4a-trimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol with MolForge

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Related Compounds

4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,7-diol
CID 162849911
(4aR,10aR)-6-hydroxy-1,1,4a-trimethyl-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthren-2-one
CID 163065985
(2S,4aS,10aR)-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 135067648
(2S,4aS,9S)-9-methoxy-1,1,4a-trimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol
CID 145196060
1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]-2-methylpropan-1-one
CID 127042312
1-[(4bS,7S,8aR)-7-hydroxy-3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propan-1-one
CID 127040192
(1S,2S,4aR,10aS)-1,7-bis(hydroxymethyl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-2,6-diol
CID 102586337
[6-[[8-(aminomethyl)-4b,8-dimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-3-yl]methyl]-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine
CID 146657083
(4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol
CID 24746671
(4bR,8aR)-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 163016901
2,6,7-trihydroxy-1,1,4a-trimethyl-3,4,10,10a-tetrahydro-2H-phenanthren-9-one
CID 163115438
(4b,8,8-trimethyl-3-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)oxy-trimethylsilane
CID 91743369

Frequently Asked Questions

What is the IUPAC name of 1,1,4a-trimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol?
The IUPAC name of 1,1,4a-trimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol (CID 163002569) is 1,1,4a-trimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol.
What is the SMILES notation for 1,1,4a-trimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol?
The canonical SMILES for 1,1,4a-trimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol is CC(C)c1cc2c(cc1O)CCC1C2(C)CCC(O)C1(C)C.
What is the InChIKey of 1,1,4a-trimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol?
The InChIKey is CYCUDJXIJBGDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-12(2)14-11-15-13(10-16(14)21)6-7-17-19(3,4)18(22)8-9-20(15,17)5/h10-12,17-18,21-22H,6-9H2,1-5H3.
What are the key properties of 1,1,4a-trimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol?
1,1,4a-trimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol has a molecular weight of 302.46 g/mol, XLogP of 4.52, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4a-trimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol is sourced from PubChem (CID 163002569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).