(4aR,10aR)-5,7-dimethoxy-1,4a-dimethyl-1-[(E)-prop-1-enyl]-2,3,4,9,10,10a-hexahydrophenanthrene

C21H30O2 — CID 122363828

IUPAC(4aR,10aR)-5,7-dimethoxy-1,4a-dimethyl-1-[(E)-prop-1-enyl]-2,3,4,9,10,10a-hexahydrophenanthrene
SMILESC/C=C/C1(C)CCC[C@@]2(C)c3c(cc(OC)cc3OC)CC[C@H]12
InChIInChI=1S/C21H30O2/c1-6-10-20(2)11-7-12-21(3)18(20)9-8-15-13-16(22-4)14-17(23-5)19(15)21/h6,10,13-14,18H,7-9,11-12H2,1-5H3/b10-6+/t18-,20?,21-/m1/s1
InChIKeyWRVLJVLGGIFKOH-RVRMFDQGSA-N
MW314.47 g/mol
LogP5.29
Rot. Bonds3

About (4aR,10aR)-5,7-dimethoxy-1,4a-dimethyl-1-[(E)-prop-1-enyl]-2,3,4,9,10,10a-hexahydrophenanthrene

(4aR,10aR)-5,7-dimethoxy-1,4a-dimethyl-1-[(E)-prop-1-enyl]-2,3,4,9,10,10a-hexahydrophenanthrene (PubChem CID 122363828) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (4aR,10aR)-5,7-dimethoxy-1,4a-dimethyl-1-[(E)-prop-1-enyl]-2,3,4,9,10,10a-hexahydrophenanthrene.

Molecular Properties

Compound Name(4aR,10aR)-5,7-dimethoxy-1,4a-dimethyl-1-[(E)-prop-1-enyl]-2,3,4,9,10,10a-hexahydrophenanthrene
PubChem CID122363828
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(4aR,10aR)-5,7-dimethoxy-1,4a-dimethyl-1-[(E)-prop-1-enyl]-2,3,4,9,10,10a-hexahydrophenanthrene
SMILESC/C=C/C1(C)CCC[C@@]2(C)c3c(cc(OC)cc3OC)CC[C@H]12
InChIInChI=1S/C21H30O2/c1-6-10-20(2)11-7-12-21(3)18(20)9-8-15-13-16(22-4)14-17(23-5)19(15)21/h6,10,13-14,18H,7-9,11-12H2,1-5H3/b10-6+/t18-,20?,21-/m1/s1
InChIKeyWRVLJVLGGIFKOH-RVRMFDQGSA-N
XLogP5.29
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR,10aR)-5,7-dimethoxy-1,4a-dimethyl-1-[(E)-prop-1-enyl]-2,3,4,9,10,10a-hexahydrophenanthrene with MolForge

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

Launch Full Analysis

Related Compounds

5,7-dimethoxy-1,4a-dimethyl-4,9,10,10a-tetrahydro-3H-phenanthrene
CID 72766088
(4bS,8aS)-2-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-ol
CID 15870443
1-ethenyl-6,8-dimethoxy-3,4-dihydro-2H-naphthalen-1-ol
CID 70497227
7-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 11335200
methyl (1S,4aS,10aR)-7-amino-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14658259
(4aS)-8-methoxy-1,1,4a-trimethyl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 14167541
(6aR,11aS,11bS)-9-methoxy-4,4,6a,7,11b-pentamethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene
CID 58482776
[(1S,4aR,10aR)-6-methoxy-1,4a,7-trimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanol
CID 95561924
methyl (4aS,10aR)-7-formyl-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 516389
(8R,9S,13S,14S,17R)-3-methoxy-13-methyl-17-[(E)-prop-1-enyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
CID 167581526
(4bS)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthrene-2,3-diol
CID 24746671
1-(3-methoxy-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-1-yl)ethanone
CID 22297961

Frequently Asked Questions

What is the IUPAC name of (4aR,10aR)-5,7-dimethoxy-1,4a-dimethyl-1-[(E)-prop-1-enyl]-2,3,4,9,10,10a-hexahydrophenanthrene?
The IUPAC name of (4aR,10aR)-5,7-dimethoxy-1,4a-dimethyl-1-[(E)-prop-1-enyl]-2,3,4,9,10,10a-hexahydrophenanthrene (CID 122363828) is (4aR,10aR)-5,7-dimethoxy-1,4a-dimethyl-1-[(E)-prop-1-enyl]-2,3,4,9,10,10a-hexahydrophenanthrene.
What is the SMILES notation for (4aR,10aR)-5,7-dimethoxy-1,4a-dimethyl-1-[(E)-prop-1-enyl]-2,3,4,9,10,10a-hexahydrophenanthrene?
The canonical SMILES for (4aR,10aR)-5,7-dimethoxy-1,4a-dimethyl-1-[(E)-prop-1-enyl]-2,3,4,9,10,10a-hexahydrophenanthrene is C/C=C/C1(C)CCC[C@@]2(C)c3c(cc(OC)cc3OC)CC[C@H]12.
What is the InChIKey of (4aR,10aR)-5,7-dimethoxy-1,4a-dimethyl-1-[(E)-prop-1-enyl]-2,3,4,9,10,10a-hexahydrophenanthrene?
The InChIKey is WRVLJVLGGIFKOH-RVRMFDQGSA-N. The full InChI is InChI=1S/C21H30O2/c1-6-10-20(2)11-7-12-21(3)18(20)9-8-15-13-16(22-4)14-17(23-5)19(15)21/h6,10,13-14,18H,7-9,11-12H2,1-5H3/b10-6+/t18-,20?,21-/m1/s1.
What are the key properties of (4aR,10aR)-5,7-dimethoxy-1,4a-dimethyl-1-[(E)-prop-1-enyl]-2,3,4,9,10,10a-hexahydrophenanthrene?
(4aR,10aR)-5,7-dimethoxy-1,4a-dimethyl-1-[(E)-prop-1-enyl]-2,3,4,9,10,10a-hexahydrophenanthrene has a molecular weight of 314.47 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10aR)-5,7-dimethoxy-1,4a-dimethyl-1-[(E)-prop-1-enyl]-2,3,4,9,10,10a-hexahydrophenanthrene is sourced from PubChem (CID 122363828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).