[(1R,4aS,7S,9R,10aR)-7-ethenyl-9-methoxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol

C21H34O2 — CID 122181508

IUPAC[(1R,4aS,7S,9R,10aR)-7-ethenyl-9-methoxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
SMILESC=C[C@@]1(C)CCC2=C(C1)[C@H](OC)C[C@H]1[C@](C)(CO)CCC[C@]21C
InChIInChI=1S/C21H34O2/c1-6-19(2)11-8-16-15(13-19)17(23-5)12-18-20(3,14-22)9-7-10-21(16,18)4/h6,17-18,22H,1,7-14H2,2-5H3/t17-,18+,19+,20+,21-/m1/s1
InChIKeyKATLQTRPSLOZCL-NXNFSMPISA-N
MW318.50 g/mol
LogP4.88
Rot. Bonds3

About [(1R,4aS,7S,9R,10aR)-7-ethenyl-9-methoxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol

[(1R,4aS,7S,9R,10aR)-7-ethenyl-9-methoxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol (PubChem CID 122181508) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is [(1R,4aS,7S,9R,10aR)-7-ethenyl-9-methoxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4aS,7S,9R,10aR)-7-ethenyl-9-methoxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
PubChem CID122181508
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name[(1R,4aS,7S,9R,10aR)-7-ethenyl-9-methoxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
SMILESC=C[C@@]1(C)CCC2=C(C1)[C@H](OC)C[C@H]1[C@](C)(CO)CCC[C@]21C
InChIInChI=1S/C21H34O2/c1-6-19(2)11-8-16-15(13-19)17(23-5)12-18-20(3,14-22)9-7-10-21(16,18)4/h6,17-18,22H,1,7-14H2,2-5H3/t17-,18+,19+,20+,21-/m1/s1
InChIKeyKATLQTRPSLOZCL-NXNFSMPISA-N
XLogP4.88
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.50
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1R,4aS,7S,9R,10aR)-7-ethenyl-9-methoxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,4aS,7S,9R,10aR)-7-ethenyl-9-methoxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol?
The IUPAC name of [(1R,4aS,7S,9R,10aR)-7-ethenyl-9-methoxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol (CID 122181508) is [(1R,4aS,7S,9R,10aR)-7-ethenyl-9-methoxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol.
What is the SMILES notation for [(1R,4aS,7S,9R,10aR)-7-ethenyl-9-methoxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol?
The canonical SMILES for [(1R,4aS,7S,9R,10aR)-7-ethenyl-9-methoxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol is C=C[C@@]1(C)CCC2=C(C1)[C@H](OC)C[C@H]1[C@](C)(CO)CCC[C@]21C.
What is the InChIKey of [(1R,4aS,7S,9R,10aR)-7-ethenyl-9-methoxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol?
The InChIKey is KATLQTRPSLOZCL-NXNFSMPISA-N. The full InChI is InChI=1S/C21H34O2/c1-6-19(2)11-8-16-15(13-19)17(23-5)12-18-20(3,14-22)9-7-10-21(16,18)4/h6,17-18,22H,1,7-14H2,2-5H3/t17-,18+,19+,20+,21-/m1/s1.
What are the key properties of [(1R,4aS,7S,9R,10aR)-7-ethenyl-9-methoxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol?
[(1R,4aS,7S,9R,10aR)-7-ethenyl-9-methoxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol has a molecular weight of 318.50 g/mol, XLogP of 4.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aS,7S,9R,10aR)-7-ethenyl-9-methoxy-1,4a,7-trimethyl-3,4,5,6,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol is sourced from PubChem (CID 122181508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).