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

C20H32O2 — CID 10946660

IUPAC(1S,2R,4aS,4bS,5R,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene-1,5-diol
SMILESC=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3C(C)(C)CC[C@@H](O)[C@]23C)[C@H]1O
InChIInChI=1S/C20H32O2/c1-6-19(4)12-9-14-13(17(19)22)7-8-15-18(2,3)11-10-16(21)20(14,15)5/h6-7,14-17,21-22H,1,8-12H2,2-5H3/t14-,15-,16+,17+,19-,20+/m0/s1
InChIKeyNEPDDPUCCPXVHR-YGPNDZQQSA-N
MW304.47 g/mol
LogP4.08
Rot. Bonds1

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

(1S,2R,4aS,4bS,5R,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene-1,5-diol (PubChem CID 10946660) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,2R,4aS,4bS,5R,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene-1,5-diol.

Molecular Properties

Compound Name(1S,2R,4aS,4bS,5R,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene-1,5-diol
PubChem CID10946660
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,2R,4aS,4bS,5R,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene-1,5-diol
SMILESC=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3C(C)(C)CC[C@@H](O)[C@]23C)[C@H]1O
InChIInChI=1S/C20H32O2/c1-6-19(4)12-9-14-13(17(19)22)7-8-15-18(2,3)11-10-16(21)20(14,15)5/h6-7,14-17,21-22H,1,8-12H2,2-5H3/t14-,15-,16+,17+,19-,20+/m0/s1
InChIKeyNEPDDPUCCPXVHR-YGPNDZQQSA-N
XLogP4.08
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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

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Related Compounds

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(1S,2R,3R)-3-ethenyl-3-methylcyclohexane-1,2-diol
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(4aR,7R)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-9-ol
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(1R)-1-[(2S,4aR,4bS,5S,8aR)-5-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 100967714
(1S,2S,6S,7S,9R,11R,12S,13S,14S)-9-ethenyl-11,14-dihydroxy-7,9,13,17,17-pentamethyl-3,5,8-trioxatetracyclo[11.4.0.02,6.07,12]heptadecan-4-one
CID 24874421
(1S,2S,6S,7S,9R,11R,12S,13S,14R)-9-ethenyl-11,14-dihydroxy-7,9,13,17,17-pentamethyl-3,5,8-trioxatetracyclo[11.4.0.02,6.07,12]heptadecan-4-one
CID 24874419
(1S,2R,4S,4bS,8aS,10R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,4,10-triol
CID 10947171
(1R,2S,4aR,4bS,7S,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol
CID 14138914
(1S,2S,4aS,4bR,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol
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(2S,4aS,4bR,8aR)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene
CID 102043795
7-ethenyl-1,1,4a,8-tetramethyl-2,3,4,4b,5,8,8a,9,10,10a-decahydrophenanthrene-2,9-diol
CID 72820382

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4aS,4bS,5R,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene-1,5-diol?
The IUPAC name of (1S,2R,4aS,4bS,5R,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene-1,5-diol (CID 10946660) is (1S,2R,4aS,4bS,5R,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene-1,5-diol.
What is the SMILES notation for (1S,2R,4aS,4bS,5R,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene-1,5-diol?
The canonical SMILES for (1S,2R,4aS,4bS,5R,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene-1,5-diol is C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3C(C)(C)CC[C@@H](O)[C@]23C)[C@H]1O.
What is the InChIKey of (1S,2R,4aS,4bS,5R,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene-1,5-diol?
The InChIKey is NEPDDPUCCPXVHR-YGPNDZQQSA-N. The full InChI is InChI=1S/C20H32O2/c1-6-19(4)12-9-14-13(17(19)22)7-8-15-18(2,3)11-10-16(21)20(14,15)5/h6-7,14-17,21-22H,1,8-12H2,2-5H3/t14-,15-,16+,17+,19-,20+/m0/s1.
What are the key properties of (1S,2R,4aS,4bS,5R,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene-1,5-diol?
(1S,2R,4aS,4bS,5R,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene-1,5-diol has a molecular weight of 304.47 g/mol, XLogP of 4.08, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4aS,4bS,5R,8aS)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,4a,5,6,7,8a,9-octahydro-1H-phenanthrene-1,5-diol is sourced from PubChem (CID 10946660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).