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

C20H32O3 — CID 156582591

IUPAC(1S,2R,4bS,6S,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,6,9-triol
SMILESC=C[C@@]1(C)CCC2=C(C[C@@H](O)[C@H]3C(C)(C)C[C@H](O)C[C@]23C)[C@H]1O
InChIInChI=1S/C20H32O3/c1-6-19(4)8-7-14-13(17(19)23)9-15(22)16-18(2,3)10-12(21)11-20(14,16)5/h6,12,15-17,21-23H,1,7-11H2,2-5H3/t12-,15+,16-,17+,19-,20+/m0/s1
InChIKeyTZTQVWGBCVPWCP-INEGKQKYSA-N
MW320.47 g/mol
LogP3.20
Rot. Bonds1

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

(1S,2R,4bS,6S,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,6,9-triol (PubChem CID 156582591) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1S,2R,4bS,6S,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,6,9-triol.

Molecular Properties

Compound Name(1S,2R,4bS,6S,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,6,9-triol
PubChem CID156582591
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1S,2R,4bS,6S,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,6,9-triol
SMILESC=C[C@@]1(C)CCC2=C(C[C@@H](O)[C@H]3C(C)(C)C[C@H](O)C[C@]23C)[C@H]1O
InChIInChI=1S/C20H32O3/c1-6-19(4)8-7-14-13(17(19)23)9-15(22)16-18(2,3)10-12(21)11-20(14,16)5/h6,12,15-17,21-23H,1,7-11H2,2-5H3/t12-,15+,16-,17+,19-,20+/m0/s1
InChIKeyTZTQVWGBCVPWCP-INEGKQKYSA-N
XLogP3.20
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(1R,2R,4bS,6S,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,6,9-triol
CID 156582590
(4aS,7R,8R)-7-ethenyl-4a,8-dihydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one
CID 156581820
(4aR,7R,8R)-7-ethenyl-4a,8-dihydroxy-1,1,7-trimethyl-2,3,4,5,6,8-hexahydrophenanthren-9-one
CID 156581817
(1R,5R,6S,8S,9S,10R)-5-ethenyl-5,11,11-trimethyl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadec-2(7)-ene-6,8,9,10-tetrol
CID 139583136
(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
(1S,2R,3R)-3-ethenyl-3-methylcyclohexane-1,2-diol
CID 155705531
(2S,4aS,4bR)-2-ethenyl-4b,8,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthrene-2,9-diol
CID 58669343
3-ethenyl-3,6,6,7-tetramethyl-2,3a,4,5-tetrahydro-1H-indene
CID 605018
9-ethenyl-8-hydroxy-5,5,9,11b-tetramethyl-2,5a,6,7,8,10-hexahydro-1H-benzo[g][2]benzoxepine-3,11-dione
CID 163111536
3-[2-[(4S,4aR,7S,8aS)-4,7-dihydroxy-2-(hydroxymethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-2H-furan-5-one
CID 163017463
(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
(1S,2R)-2-ethenyl-2,8,8-trimethyl-1,3,4,5,6,7-hexahydrophenanthrene-1,9,10-triol
CID 139586830

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4bS,6S,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,6,9-triol?
The IUPAC name of (1S,2R,4bS,6S,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,6,9-triol (CID 156582591) is (1S,2R,4bS,6S,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,6,9-triol.
What is the SMILES notation for (1S,2R,4bS,6S,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,6,9-triol?
The canonical SMILES for (1S,2R,4bS,6S,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,6,9-triol is C=C[C@@]1(C)CCC2=C(C[C@@H](O)[C@H]3C(C)(C)C[C@H](O)C[C@]23C)[C@H]1O.
What is the InChIKey of (1S,2R,4bS,6S,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,6,9-triol?
The InChIKey is TZTQVWGBCVPWCP-INEGKQKYSA-N. The full InChI is InChI=1S/C20H32O3/c1-6-19(4)8-7-14-13(17(19)23)9-15(22)16-18(2,3)10-12(21)11-20(14,16)5/h6,12,15-17,21-23H,1,7-11H2,2-5H3/t12-,15+,16-,17+,19-,20+/m0/s1.
What are the key properties of (1S,2R,4bS,6S,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,6,9-triol?
(1S,2R,4bS,6S,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,6,9-triol has a molecular weight of 320.47 g/mol, XLogP of 3.20, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4bS,6S,8aS,9R)-2-ethenyl-2,4b,8,8-tetramethyl-3,4,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1,6,9-triol is sourced from PubChem (CID 156582591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).