(1R,4aR,7S)-7-ethenyl-10-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,5,6,8-tetrahydrophenanthren-9-one

C20H26O3 — CID 102339708

IUPAC(1R,4aR,7S)-7-ethenyl-10-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,5,6,8-tetrahydrophenanthren-9-one
SMILESC=C[C@@]1(C)CCC2=C(C1)C(=O)C(O)=C1[C@](C)(CO)CC=C[C@]21C
InChIInChI=1S/C20H26O3/c1-5-18(2)10-7-14-13(11-18)15(22)16(23)17-19(3,12-21)8-6-9-20(14,17)4/h5-6,9,21,23H,1,7-8,10-12H2,2-4H3/t18-,19-,20+/m0/s1
InChIKeyGSIFPNBGQDHODX-SLFFLAALSA-N
MW314.43 g/mol
LogP4.02
Rot. Bonds2

About (1R,4aR,7S)-7-ethenyl-10-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,5,6,8-tetrahydrophenanthren-9-one

(1R,4aR,7S)-7-ethenyl-10-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,5,6,8-tetrahydrophenanthren-9-one (PubChem CID 102339708) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (1R,4aR,7S)-7-ethenyl-10-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,5,6,8-tetrahydrophenanthren-9-one.

Molecular Properties

Compound Name(1R,4aR,7S)-7-ethenyl-10-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,5,6,8-tetrahydrophenanthren-9-one
PubChem CID102339708
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(1R,4aR,7S)-7-ethenyl-10-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,5,6,8-tetrahydrophenanthren-9-one
SMILESC=C[C@@]1(C)CCC2=C(C1)C(=O)C(O)=C1[C@](C)(CO)CC=C[C@]21C
InChIInChI=1S/C20H26O3/c1-5-18(2)10-7-14-13(11-18)15(22)16(23)17-19(3,12-21)8-6-9-20(14,17)4/h5-6,9,21,23H,1,7-8,10-12H2,2-4H3/t18-,19-,20+/m0/s1
InChIKeyGSIFPNBGQDHODX-SLFFLAALSA-N
XLogP4.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 71583320
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CID 90670332
3-epi-Perforenone A
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Lonchophylloid A
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Incarvilone A
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Libertellenone B
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CID 132525351

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,7S)-7-ethenyl-10-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,5,6,8-tetrahydrophenanthren-9-one?
The IUPAC name of (1R,4aR,7S)-7-ethenyl-10-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,5,6,8-tetrahydrophenanthren-9-one (CID 102339708) is (1R,4aR,7S)-7-ethenyl-10-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,5,6,8-tetrahydrophenanthren-9-one.
What is the SMILES notation for (1R,4aR,7S)-7-ethenyl-10-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,5,6,8-tetrahydrophenanthren-9-one?
The canonical SMILES for (1R,4aR,7S)-7-ethenyl-10-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,5,6,8-tetrahydrophenanthren-9-one is C=C[C@@]1(C)CCC2=C(C1)C(=O)C(O)=C1[C@](C)(CO)CC=C[C@]21C.
What is the InChIKey of (1R,4aR,7S)-7-ethenyl-10-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,5,6,8-tetrahydrophenanthren-9-one?
The InChIKey is GSIFPNBGQDHODX-SLFFLAALSA-N. The full InChI is InChI=1S/C20H26O3/c1-5-18(2)10-7-14-13(11-18)15(22)16(23)17-19(3,12-21)8-6-9-20(14,17)4/h5-6,9,21,23H,1,7-8,10-12H2,2-4H3/t18-,19-,20+/m0/s1.
What are the key properties of (1R,4aR,7S)-7-ethenyl-10-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,5,6,8-tetrahydrophenanthren-9-one?
(1R,4aR,7S)-7-ethenyl-10-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,5,6,8-tetrahydrophenanthren-9-one has a molecular weight of 314.43 g/mol, XLogP of 4.02, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,7S)-7-ethenyl-10-hydroxy-1-(hydroxymethyl)-1,4a,7-trimethyl-2,5,6,8-tetrahydrophenanthren-9-one is sourced from PubChem (CID 102339708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).