(4aS)-1,1,4a-trimethyl-8a-propan-2-yl-3,4,6,7,8,9,10,10a-octahydro-2H-phenanthren-2-ol

C20H34O — CID 163866548

IUPAC(4aS)-1,1,4a-trimethyl-8a-propan-2-yl-3,4,6,7,8,9,10,10a-octahydro-2H-phenanthren-2-ol
SMILESCC(C)C12CCCC=C1[C@@]1(C)CCC(O)C(C)(C)C1CC2
InChIInChI=1S/C20H34O/c1-14(2)20-11-7-6-8-16(20)19(5)12-10-17(21)18(3,4)15(19)9-13-20/h8,14-15,17,21H,6-7,9-13H2,1-5H3/t15?,17?,19-,20?/m0/s1
InChIKeyPHDAMAYDYJVSOZ-ZQEOKTMCSA-N
MW290.49 g/mol
LogP5.34
Rot. Bonds1

About (4aS)-1,1,4a-trimethyl-8a-propan-2-yl-3,4,6,7,8,9,10,10a-octahydro-2H-phenanthren-2-ol

(4aS)-1,1,4a-trimethyl-8a-propan-2-yl-3,4,6,7,8,9,10,10a-octahydro-2H-phenanthren-2-ol (PubChem CID 163866548) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is (4aS)-1,1,4a-trimethyl-8a-propan-2-yl-3,4,6,7,8,9,10,10a-octahydro-2H-phenanthren-2-ol.

Molecular Properties

Compound Name(4aS)-1,1,4a-trimethyl-8a-propan-2-yl-3,4,6,7,8,9,10,10a-octahydro-2H-phenanthren-2-ol
PubChem CID163866548
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name(4aS)-1,1,4a-trimethyl-8a-propan-2-yl-3,4,6,7,8,9,10,10a-octahydro-2H-phenanthren-2-ol
SMILESCC(C)C12CCCC=C1[C@@]1(C)CCC(O)C(C)(C)C1CC2
InChIInChI=1S/C20H34O/c1-14(2)20-11-7-6-8-16(20)19(5)12-10-17(21)18(3,4)15(19)9-13-20/h8,14-15,17,21H,6-7,9-13H2,1-5H3/t15?,17?,19-,20?/m0/s1
InChIKeyPHDAMAYDYJVSOZ-ZQEOKTMCSA-N
XLogP5.34
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,3aR,5bR,7aR,9S,11aR,11bR,13aS,13bR)-3a,5b,8,8,11a,13a-hexamethyl-1-propan-2-yl-1,2,3,4,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrocyclopenta[a]chrysen-9-ol
CID 102267537
(2S,4aS)-5-ethenyl-1,1,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-2-ol
CID 15699930
(3R,4aS,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
CID 162931942
(4aS,8R,10aR)-8-hydroxy-1,1,4a,8a-tetramethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 70672762
(3S,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
CID 5319977
(3S,5R,8R,9S,10R,13S,14R,17S)-17-[(2R,5R)-2,5-dimethyl-5-propan-2-yloxolan-2-yl]-4,4,8,10,14,17-hexamethyl-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 162958313
(5R,10S,13R,14R,17R)-4,4,10,14-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 131849738
1,1,4a-trimethyl-6-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-2,7-diol
CID 163002569
8a-methyl-2,3,4,6,7,8-hexahydro-1H-naphthalen-1-ol
CID 11194541
(3R,6aS,6bR,8aS,10S,12aS,14bS)-4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicene-3,10-diol
CID 90890724
(10S,13R,17R)-17-[(2R)-1-cyclopentylpropan-2-yl]-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-3-ol
CID 69410794
(2S,4aS,10aR)-1,1,4a,7-tetramethyl-2,3,4,9,10,10a-hexahydrophenanthren-2-ol
CID 135067648

Frequently Asked Questions

What is the IUPAC name of (4aS)-1,1,4a-trimethyl-8a-propan-2-yl-3,4,6,7,8,9,10,10a-octahydro-2H-phenanthren-2-ol?
The IUPAC name of (4aS)-1,1,4a-trimethyl-8a-propan-2-yl-3,4,6,7,8,9,10,10a-octahydro-2H-phenanthren-2-ol (CID 163866548) is (4aS)-1,1,4a-trimethyl-8a-propan-2-yl-3,4,6,7,8,9,10,10a-octahydro-2H-phenanthren-2-ol.
What is the SMILES notation for (4aS)-1,1,4a-trimethyl-8a-propan-2-yl-3,4,6,7,8,9,10,10a-octahydro-2H-phenanthren-2-ol?
The canonical SMILES for (4aS)-1,1,4a-trimethyl-8a-propan-2-yl-3,4,6,7,8,9,10,10a-octahydro-2H-phenanthren-2-ol is CC(C)C12CCCC=C1[C@@]1(C)CCC(O)C(C)(C)C1CC2.
What is the InChIKey of (4aS)-1,1,4a-trimethyl-8a-propan-2-yl-3,4,6,7,8,9,10,10a-octahydro-2H-phenanthren-2-ol?
The InChIKey is PHDAMAYDYJVSOZ-ZQEOKTMCSA-N. The full InChI is InChI=1S/C20H34O/c1-14(2)20-11-7-6-8-16(20)19(5)12-10-17(21)18(3,4)15(19)9-13-20/h8,14-15,17,21H,6-7,9-13H2,1-5H3/t15?,17?,19-,20?/m0/s1.
What are the key properties of (4aS)-1,1,4a-trimethyl-8a-propan-2-yl-3,4,6,7,8,9,10,10a-octahydro-2H-phenanthren-2-ol?
(4aS)-1,1,4a-trimethyl-8a-propan-2-yl-3,4,6,7,8,9,10,10a-octahydro-2H-phenanthren-2-ol has a molecular weight of 290.49 g/mol, XLogP of 5.34, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-1,1,4a-trimethyl-8a-propan-2-yl-3,4,6,7,8,9,10,10a-octahydro-2H-phenanthren-2-ol is sourced from PubChem (CID 163866548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).