(1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1,10-dimethoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-ol

C22H36O3 — CID 134146683

IUPAC(1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1,10-dimethoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-ol
SMILESC=C[C@@]1(C)CCC2=C([C@H](OC)[C@@H](O)[C@H]3C(C)(C)CCC[C@]23C)[C@@H]1OC
InChIInChI=1S/C22H36O3/c1-8-21(4)13-10-14-15(19(21)25-7)17(24-6)16(23)18-20(2,3)11-9-12-22(14,18)5/h8,16-19,23H,1,9-13H2,2-7H3/t16-,17+,18+,19+,21+,22-/m1/s1
InChIKeyPQTOOMDYFBEZAY-UNUXFHLRSA-N
MW348.53 g/mol
LogP4.51
Rot. Bonds3

About (1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1,10-dimethoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-ol

(1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1,10-dimethoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-ol (PubChem CID 134146683) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1,10-dimethoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-ol.

Molecular Properties

Compound Name(1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1,10-dimethoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-ol
PubChem CID134146683
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1,10-dimethoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-ol
SMILESC=C[C@@]1(C)CCC2=C([C@H](OC)[C@@H](O)[C@H]3C(C)(C)CCC[C@]23C)[C@@H]1OC
InChIInChI=1S/C22H36O3/c1-8-21(4)13-10-14-15(19(21)25-7)17(24-6)16(23)18-20(2,3)11-9-12-22(14,18)5/h8,16-19,23H,1,9-13H2,2-7H3/t16-,17+,18+,19+,21+,22-/m1/s1
InChIKeyPQTOOMDYFBEZAY-UNUXFHLRSA-N
XLogP4.51
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1,10-dimethoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1,10-dimethoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-ol?
The IUPAC name of (1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1,10-dimethoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-ol (CID 134146683) is (1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1,10-dimethoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-ol.
What is the SMILES notation for (1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1,10-dimethoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-ol?
The canonical SMILES for (1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1,10-dimethoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-ol is C=C[C@@]1(C)CCC2=C([C@H](OC)[C@@H](O)[C@H]3C(C)(C)CCC[C@]23C)[C@@H]1OC.
What is the InChIKey of (1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1,10-dimethoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-ol?
The InChIKey is PQTOOMDYFBEZAY-UNUXFHLRSA-N. The full InChI is InChI=1S/C22H36O3/c1-8-21(4)13-10-14-15(19(21)25-7)17(24-6)16(23)18-20(2,3)11-9-12-22(14,18)5/h8,16-19,23H,1,9-13H2,2-7H3/t16-,17+,18+,19+,21+,22-/m1/s1.
What are the key properties of (1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1,10-dimethoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-ol?
(1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1,10-dimethoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-ol has a molecular weight of 348.53 g/mol, XLogP of 4.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1,10-dimethoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthren-9-ol is sourced from PubChem (CID 134146683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).