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

C21H34O3 — CID 134138872

IUPAC(1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1-methoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-9,10-diol
SMILESC=C[C@@]1(C)CCC2=C([C@H](O)[C@@H](O)[C@H]3C(C)(C)CCC[C@]23C)[C@@H]1OC
InChIInChI=1S/C21H34O3/c1-7-20(4)12-9-13-14(18(20)24-6)15(22)16(23)17-19(2,3)10-8-11-21(13,17)5/h7,15-18,22-23H,1,8-12H2,2-6H3/t15-,16+,17-,18-,20-,21+/m0/s1
InChIKeyDFLGBUVQSKYQTC-XRFJLBFOSA-N
MW334.50 g/mol
LogP3.85
Rot. Bonds2

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

(1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1-methoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-9,10-diol (PubChem CID 134138872) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1-methoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-9,10-diol.

Molecular Properties

Compound Name(1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1-methoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-9,10-diol
PubChem CID134138872
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1-methoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-9,10-diol
SMILESC=C[C@@]1(C)CCC2=C([C@H](O)[C@@H](O)[C@H]3C(C)(C)CCC[C@]23C)[C@@H]1OC
InChIInChI=1S/C21H34O3/c1-7-20(4)12-9-13-14(18(20)24-6)15(22)16(23)17-19(2,3)10-8-11-21(13,17)5/h7,15-18,22-23H,1,8-12H2,2-6H3/t15-,16+,17-,18-,20-,21+/m0/s1
InChIKeyDFLGBUVQSKYQTC-XRFJLBFOSA-N
XLogP3.85
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
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-methoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-9,10-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1-methoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-9,10-diol?
The IUPAC name of (1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1-methoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-9,10-diol (CID 134138872) is (1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1-methoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-9,10-diol.
What is the SMILES notation for (1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1-methoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-9,10-diol?
The canonical SMILES for (1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1-methoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-9,10-diol is C=C[C@@]1(C)CCC2=C([C@H](O)[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-methoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-9,10-diol?
The InChIKey is DFLGBUVQSKYQTC-XRFJLBFOSA-N. The full InChI is InChI=1S/C21H34O3/c1-7-20(4)12-9-13-14(18(20)24-6)15(22)16(23)17-19(2,3)10-8-11-21(13,17)5/h7,15-18,22-23H,1,8-12H2,2-6H3/t15-,16+,17-,18-,20-,21+/m0/s1.
What are the key properties of (1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1-methoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-9,10-diol?
(1R,2R,4bS,8aS,9S,10S)-2-ethenyl-1-methoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-9,10-diol has a molecular weight of 334.50 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 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-methoxy-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-9,10-diol is sourced from PubChem (CID 134138872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).