1-(9-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol

C20H34O3 — CID 163002252

IUPAC1-(9-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol
SMILESCC1(C)CCCC2(C)C3CCC(C)(C(O)CO)C=C3CC(O)C12
InChIInChI=1S/C20H34O3/c1-18(2)7-5-8-20(4)14-6-9-19(3,16(23)12-21)11-13(14)10-15(22)17(18)20/h11,14-17,21-23H,5-10,12H2,1-4H3
InChIKeyTXOPWKZDPCOIOC-UHFFFAOYSA-N
MW322.49 g/mol
LogP3.28
Rot. Bonds2

About 1-(9-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol

1-(9-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol (PubChem CID 163002252) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is 1-(9-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol.

Molecular Properties

Compound Name1-(9-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol
PubChem CID163002252
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name1-(9-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol
SMILESCC1(C)CCCC2(C)C3CCC(C)(C(O)CO)C=C3CC(O)C12
InChIInChI=1S/C20H34O3/c1-18(2)7-5-8-20(4)14-6-9-19(3,16(23)12-21)11-13(14)10-15(22)17(18)20/h11,14-17,21-23H,5-10,12H2,1-4H3
InChIKeyTXOPWKZDPCOIOC-UHFFFAOYSA-N
XLogP3.28
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4aS,4bR,8aR)-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 102051967
(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
(1R)-1-[(2S,4aS,4bS,7R,8R,8aR)-7-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 163044807
[(1S,4aS,4bR,7S,10aS)-7-[(1S)-1,2-dihydroxyethyl]-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
CID 12042488
1-[(2S,4bS,8R)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 146159101
(1R)-1-[(2S,4aS,4bS,6R,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 162893127
(1S)-1-[(2R,4aS,4bR,6R,8S,8aR)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 171666828
(1S)-1-[(2S,4aR,4bS,6R,8R,8aS)-6-hydroxy-8-(hydroxymethyl)-2,4b,8-trimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 162893126
(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
(2S,4aS,4bR,7R,9R,10aR)-7-[(1S)-1,2-dihydroxyethyl]-1,1,4a,7-tetramethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-2,9-diol
CID 154827882
1-[(2R,4aR,4bR,7S,8aR)-7-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a-hexahydro-3H-phenanthren-2-yl]ethane-1,2-diol
CID 132961519
(3R,3aS,7aS)-3,3a,7,7-tetramethyl-2,3,4,5,6,7a-hexahydro-1H-inden-1-ol
CID 90388891

Frequently Asked Questions

What is the IUPAC name of 1-(9-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol?
The IUPAC name of 1-(9-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol (CID 163002252) is 1-(9-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol.
What is the SMILES notation for 1-(9-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol?
The canonical SMILES for 1-(9-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol is CC1(C)CCCC2(C)C3CCC(C)(C(O)CO)C=C3CC(O)C12.
What is the InChIKey of 1-(9-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol?
The InChIKey is TXOPWKZDPCOIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-18(2)7-5-8-20(4)14-6-9-19(3,16(23)12-21)11-13(14)10-15(22)17(18)20/h11,14-17,21-23H,5-10,12H2,1-4H3.
What are the key properties of 1-(9-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol?
1-(9-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol has a molecular weight of 322.49 g/mol, XLogP of 3.28, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-hydroxy-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-yl)ethane-1,2-diol is sourced from PubChem (CID 163002252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).