1-[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]but-2-en-1-ol

C23H36O — CID 90886051

IUPAC1-[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]but-2-en-1-ol
SMILESC=C[C@@]1(C)CC=C2[C@@H](CC[C@H]3[C@@]2(C)CCC[C@@]3(C)C(O)C=CC)C1
InChIInChI=1S/C23H36O/c1-6-9-20(24)23(5)14-8-13-22(4)18-12-15-21(3,7-2)16-17(18)10-11-19(22)23/h6-7,9,12,17,19-20,24H,2,8,10-11,13-16H2,1,3-5H3/t17-,19-,20?,21-,22-,23+/m0/s1
InChIKeyUQZWSLCJYJPMQZ-YGQYEXONSA-N
MW328.54 g/mol
LogP6.06
Rot. Bonds3

About 1-[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]but-2-en-1-ol

1-[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]but-2-en-1-ol (PubChem CID 90886051) has the molecular formula C23H36O and a molecular weight of 328.54 g/mol. Its IUPAC name is 1-[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]but-2-en-1-ol.

Molecular Properties

Compound Name1-[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]but-2-en-1-ol
PubChem CID90886051
Molecular FormulaC23H36O
Molecular Weight328.54 g/mol
Exact Mass328.28
IUPAC Name1-[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]but-2-en-1-ol
SMILESC=C[C@@]1(C)CC=C2[C@@H](CC[C@H]3[C@@]2(C)CCC[C@@]3(C)C(O)C=CC)C1
InChIInChI=1S/C23H36O/c1-6-9-20(24)23(5)14-8-13-22(4)18-12-15-21(3,7-2)16-17(18)10-11-19(22)23/h6-7,9,12,17,19-20,24H,2,8,10-11,13-16H2,1,3-5H3/t17-,19-,20?,21-,22-,23+/m0/s1
InChIKeyUQZWSLCJYJPMQZ-YGQYEXONSA-N
XLogP6.06
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.54
LogP ≤ 56.06
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

[(1S,4aS,7R)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methanol
CID 66636865
1-[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]but-2-en-1-one
CID 90833740
(1S,4aR,7R,8aR,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 124604900
1-(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)propan-1-one
CID 143402297
(2S,4bR,8R)-2-ethenyl-2,4b,8-trimethyl-8-pentyl-3,5,6,7,8a,9,10,10a-octahydro-1H-phenanthrene
CID 59076768
(2S)-2-[[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbonyl]amino]butanedioic acid
CID 58330157
[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl methanesulfonate
CID 58330092
3-[[(1S,4aS,7S,8aS,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-3-oxopropanoic acid
CID 162998104
[(4aR,7S)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 2-(4-acetylpiperazin-1-yl)acetate
CID 143402313
(4aR,7S,8aS,10aS)-7-ethenyl-1,1,4a,7-tetramethyl-3,4,6,8,8a,9,10,10a-octahydrophenanthren-2-one
CID 101438013
1-(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)propan-1-one;ethylcyclohexane
CID 143402296
(7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl 2-(4-methylsulfonylpiperazin-1-yl)acetate
CID 66937956

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]but-2-en-1-ol?
The IUPAC name of 1-[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]but-2-en-1-ol (CID 90886051) is 1-[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]but-2-en-1-ol.
What is the SMILES notation for 1-[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]but-2-en-1-ol?
The canonical SMILES for 1-[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]but-2-en-1-ol is C=C[C@@]1(C)CC=C2[C@@H](CC[C@H]3[C@@]2(C)CCC[C@@]3(C)C(O)C=CC)C1.
What is the InChIKey of 1-[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]but-2-en-1-ol?
The InChIKey is UQZWSLCJYJPMQZ-YGQYEXONSA-N. The full InChI is InChI=1S/C23H36O/c1-6-9-20(24)23(5)14-8-13-22(4)18-12-15-21(3,7-2)16-17(18)10-11-19(22)23/h6-7,9,12,17,19-20,24H,2,8,10-11,13-16H2,1,3-5H3/t17-,19-,20?,21-,22-,23+/m0/s1.
What are the key properties of 1-[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]but-2-en-1-ol?
1-[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]but-2-en-1-ol has a molecular weight of 328.54 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,4aR,7S,8aS,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]but-2-en-1-ol is sourced from PubChem (CID 90886051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).