[(1R,4aS,8aR)-8a-ethyl-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-1-yl]methanol

C20H34O — CID 66641736

IUPAC[(1R,4aS,8aR)-8a-ethyl-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-1-yl]methanol
SMILESC=C1CCC2[C@](CC)(CCC3[C@](C)(CO)CCC[C@]32C)C1
InChIInChI=1S/C20H34O/c1-5-20-12-9-16-18(3,14-21)10-6-11-19(16,4)17(20)8-7-15(2)13-20/h16-17,21H,2,5-14H2,1,3-4H3/t16?,17?,18-,19+,20+/m0/s1
InChIKeyBPSTWSFPPAJJTH-GNWGEKMJSA-N
MW290.49 g/mol
LogP5.34
Rot. Bonds2

About [(1R,4aS,8aR)-8a-ethyl-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-1-yl]methanol

[(1R,4aS,8aR)-8a-ethyl-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-1-yl]methanol (PubChem CID 66641736) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is [(1R,4aS,8aR)-8a-ethyl-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4aS,8aR)-8a-ethyl-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-1-yl]methanol
PubChem CID66641736
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name[(1R,4aS,8aR)-8a-ethyl-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-1-yl]methanol
SMILESC=C1CCC2[C@](CC)(CCC3[C@](C)(CO)CCC[C@]32C)C1
InChIInChI=1S/C20H34O/c1-5-20-12-9-16-18(3,14-21)10-6-11-19(16,4)17(20)8-7-15(2)13-20/h16-17,21H,2,5-14H2,1,3-4H3/t16?,17?,18-,19+,20+/m0/s1
InChIKeyBPSTWSFPPAJJTH-GNWGEKMJSA-N
XLogP5.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,8aR)-8a-ethyl-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-1-yl]methanol?
The IUPAC name of [(1R,4aS,8aR)-8a-ethyl-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-1-yl]methanol (CID 66641736) is [(1R,4aS,8aR)-8a-ethyl-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-1-yl]methanol.
What is the SMILES notation for [(1R,4aS,8aR)-8a-ethyl-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-1-yl]methanol?
The canonical SMILES for [(1R,4aS,8aR)-8a-ethyl-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-1-yl]methanol is C=C1CCC2[C@](CC)(CCC3[C@](C)(CO)CCC[C@]32C)C1.
What is the InChIKey of [(1R,4aS,8aR)-8a-ethyl-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-1-yl]methanol?
The InChIKey is BPSTWSFPPAJJTH-GNWGEKMJSA-N. The full InChI is InChI=1S/C20H34O/c1-5-20-12-9-16-18(3,14-21)10-6-11-19(16,4)17(20)8-7-15(2)13-20/h16-17,21H,2,5-14H2,1,3-4H3/t16?,17?,18-,19+,20+/m0/s1.
What are the key properties of [(1R,4aS,8aR)-8a-ethyl-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-1-yl]methanol?
[(1R,4aS,8aR)-8a-ethyl-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-1-yl]methanol has a molecular weight of 290.49 g/mol, XLogP of 5.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,8aR)-8a-ethyl-1,4a-dimethyl-7-methylidene-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-1-yl]methanol is sourced from PubChem (CID 66641736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).