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

C18H32O2 — CID 166929960

IUPAC(2R,4aS,4bS,6R,8aS,10aS)-2,4a,7,7-tetramethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene-2,6-diol
SMILESCC1(C)C[C@@H]2CC[C@H]3C[C@](C)(O)CC[C@]3(C)[C@H]2C[C@H]1O
InChIInChI=1S/C18H32O2/c1-16(2)10-12-5-6-13-11-17(3,20)7-8-18(13,4)14(12)9-15(16)19/h12-15,19-20H,5-11H2,1-4H3/t12-,13-,14-,15+,17+,18-/m0/s1
InChIKeySZSCVXXEBPJPGQ-JVSYPLCOSA-N
MW280.45 g/mol
LogP3.75
Rot. Bonds

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

(2R,4aS,4bS,6R,8aS,10aS)-2,4a,7,7-tetramethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene-2,6-diol (PubChem CID 166929960) has the molecular formula C18H32O2 and a molecular weight of 280.45 g/mol. Its IUPAC name is (2R,4aS,4bS,6R,8aS,10aS)-2,4a,7,7-tetramethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene-2,6-diol.

Molecular Properties

Compound Name(2R,4aS,4bS,6R,8aS,10aS)-2,4a,7,7-tetramethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene-2,6-diol
PubChem CID166929960
Molecular FormulaC18H32O2
Molecular Weight280.45 g/mol
Exact Mass280.24
IUPAC Name(2R,4aS,4bS,6R,8aS,10aS)-2,4a,7,7-tetramethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene-2,6-diol
SMILESCC1(C)C[C@@H]2CC[C@H]3C[C@](C)(O)CC[C@]3(C)[C@H]2C[C@H]1O
InChIInChI=1S/C18H32O2/c1-16(2)10-12-5-6-13-11-17(3,20)7-8-18(13,4)14(12)9-15(16)19/h12-15,19-20H,5-11H2,1-4H3/t12-,13-,14-,15+,17+,18-/m0/s1
InChIKeySZSCVXXEBPJPGQ-JVSYPLCOSA-N
XLogP3.75
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.45
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

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CID 134175181
1-methyltricyclo[4.2.0.03,8]octane
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(3R,5R,8R,9S,10S,13S,14S,17S)-17-methoxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 70070140
1-[(3R,5R,8R,9S,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 11537287
(3R,5S,8R,9S,10S,13S,14S)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 10852075
1-[(3R,10S,13S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 45006147
(3R,5S,8S,9R,10R,13R,14R)-3-hydroxy-3,10,13-trimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 118574687
1-[(1R,2S,3R,5S,6S,7S,10S,11S,14R,16S)-14-hydroxy-7,11,14-trimethyl-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadecanyl]ethanone
CID 167091728
1-[(3R,5R,8R,9S,10S,13S,14S,16R)-3-hydroxy-3,10,13,16-tetramethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 166930055
(3R,5S,8R,9S,10S,13S,14S)-17-(hydroxyiminomethyl)-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 154258411
2-hydroxy-1-[(3R,8R,10S,13S,14S,17S)-3-hydroxy-3,10,13-trimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 158918844

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,4bS,6R,8aS,10aS)-2,4a,7,7-tetramethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene-2,6-diol?
The IUPAC name of (2R,4aS,4bS,6R,8aS,10aS)-2,4a,7,7-tetramethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene-2,6-diol (CID 166929960) is (2R,4aS,4bS,6R,8aS,10aS)-2,4a,7,7-tetramethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene-2,6-diol.
What is the SMILES notation for (2R,4aS,4bS,6R,8aS,10aS)-2,4a,7,7-tetramethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene-2,6-diol?
The canonical SMILES for (2R,4aS,4bS,6R,8aS,10aS)-2,4a,7,7-tetramethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene-2,6-diol is CC1(C)C[C@@H]2CC[C@H]3C[C@](C)(O)CC[C@]3(C)[C@H]2C[C@H]1O.
What is the InChIKey of (2R,4aS,4bS,6R,8aS,10aS)-2,4a,7,7-tetramethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene-2,6-diol?
The InChIKey is SZSCVXXEBPJPGQ-JVSYPLCOSA-N. The full InChI is InChI=1S/C18H32O2/c1-16(2)10-12-5-6-13-11-17(3,20)7-8-18(13,4)14(12)9-15(16)19/h12-15,19-20H,5-11H2,1-4H3/t12-,13-,14-,15+,17+,18-/m0/s1.
What are the key properties of (2R,4aS,4bS,6R,8aS,10aS)-2,4a,7,7-tetramethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene-2,6-diol?
(2R,4aS,4bS,6R,8aS,10aS)-2,4a,7,7-tetramethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene-2,6-diol has a molecular weight of 280.45 g/mol, XLogP of 3.75, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,4bS,6R,8aS,10aS)-2,4a,7,7-tetramethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-1H-phenanthrene-2,6-diol is sourced from PubChem (CID 166929960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).