4-[(1aS)-5a-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-2-methyl-1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]inden-3-yl]-3-propan-2-ylcyclohex-2-en-1-one

C25H38O3 — CID 70995919

IUPAC4-[(1aS)-5a-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-2-methyl-1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]inden-3-yl]-3-propan-2-ylcyclohex-2-en-1-one
SMILESCCC12CCC(C3CCC(=O)C=C3C(C)C)C(C)C1[C@@H]1CC1C2(O)/C=C\CO
InChIInChI=1S/C25H38O3/c1-5-24-11-9-18(19-8-7-17(27)13-20(19)15(2)3)16(4)23(24)21-14-22(21)25(24,28)10-6-12-26/h6,10,13,15-16,18-19,21-23,26,28H,5,7-9,11-12,14H2,1-4H3/b10-6-/t16?,18?,19?,21-,22?,23?,24?,25?/m1/s1
InChIKeyYNQUQHUVYYULBG-ZGZIZPPSSA-N
MW386.58 g/mol
LogP4.54
Rot. Bonds5

About 4-[(1aS)-5a-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-2-methyl-1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]inden-3-yl]-3-propan-2-ylcyclohex-2-en-1-one

4-[(1aS)-5a-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-2-methyl-1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]inden-3-yl]-3-propan-2-ylcyclohex-2-en-1-one (PubChem CID 70995919) has the molecular formula C25H38O3 and a molecular weight of 386.58 g/mol. Its IUPAC name is 4-[(1aS)-5a-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-2-methyl-1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]inden-3-yl]-3-propan-2-ylcyclohex-2-en-1-one.

Molecular Properties

Compound Name4-[(1aS)-5a-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-2-methyl-1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]inden-3-yl]-3-propan-2-ylcyclohex-2-en-1-one
PubChem CID70995919
Molecular FormulaC25H38O3
Molecular Weight386.58 g/mol
Exact Mass386.28
IUPAC Name4-[(1aS)-5a-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-2-methyl-1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]inden-3-yl]-3-propan-2-ylcyclohex-2-en-1-one
SMILESCCC12CCC(C3CCC(=O)C=C3C(C)C)C(C)C1[C@@H]1CC1C2(O)/C=C\CO
InChIInChI=1S/C25H38O3/c1-5-24-11-9-18(19-8-7-17(27)13-20(19)15(2)3)16(4)23(24)21-14-22(21)25(24,28)10-6-12-26/h6,10,13,15-16,18-19,21-23,26,28H,5,7-9,11-12,14H2,1-4H3/b10-6-/t16?,18?,19?,21-,22?,23?,24?,25?/m1/s1
InChIKeyYNQUQHUVYYULBG-ZGZIZPPSSA-N
XLogP4.54
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 54.54
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

(3S,5S,6S,7S,11R)-7-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-dien-14-one;(3'S,5S,5'S,7'S,11'R)-7'-ethylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-14'-one
CID 158209542
(6S,7S)-6-hydroxy-6-(3-hydroxyprop-1-enyl)-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one
CID 123521287
(Z)-3-[(1R,2S,3S,5S,6S,7S,10S,11R,18S)-7-ethyl-6-hydroxy-18-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
CID 66844348
(Z)-3-[(1R,2S,3R,5R,6S,7S,10S,11R,18S)-7,18-diethyl-6-hydroxy-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
CID 66844954
(Z)-3-[(1R,2S,3S,5S,6S,7S,10S,11R,18R)-7,18-diethyl-6-hydroxy-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]prop-2-enoic acid
CID 66844210
(10R,13S,17R)-13-ethyl-17-hydroxy-17-[(Z)-3-hydroxyprop-1-enyl]-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
CID 59617862
[(Z)-2-[(1R,2S,3S,5S,6R,7S,10S,11R,18S)-18-ethenyl-7-ethyl-6-hydroxy-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]ethenyl] hydrogen carbonate
CID 89075197
(6S,7S)-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-7-methylpentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-en-14-one;(6'S,7'S)-6'-[(Z)-3-hydroxyprop-1-enyl]-7'-methylspiro[1,3-dioxolane-2,14'-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-16-ene]-6'-ol
CID 158947290
[(Z)-2-[(1R,2R,3S,6S,7R,8S,11S,12R)-8-ethyl-7-hydroxy-15-oxo-7-pentacyclo[9.8.0.02,8.03,6.012,17]nonadec-16-enyl]ethenyl] hydrogen carbonate
CID 70893526
(5S)-7'-ethyl-2-methylspiro[2H-furan-5,6'-pentacyclo[8.8.0.02,7.03,5.011,16]octadeca-15,17-diene]-14'-one
CID 143827768
3-[(1R,2S,3R,5R,6S,7S,10S,11R,18R)-7-ethyl-6-hydroxy-18-methyl-14-oxo-6-pentacyclo[8.8.0.02,7.03,5.011,16]octadec-15-enyl]propanoic acid
CID 68779015
(2R,4R,15R,16S,18R)-14-ethyl-15-methyl-15-[(Z)-3-nitrosoprop-1-enyl]hexacyclo[9.8.0.02,4.05,10.014,19.016,18]nonadec-5-en-7-one
CID 89115322

Frequently Asked Questions

What is the IUPAC name of 4-[(1aS)-5a-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-2-methyl-1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]inden-3-yl]-3-propan-2-ylcyclohex-2-en-1-one?
The IUPAC name of 4-[(1aS)-5a-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-2-methyl-1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]inden-3-yl]-3-propan-2-ylcyclohex-2-en-1-one (CID 70995919) is 4-[(1aS)-5a-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-2-methyl-1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]inden-3-yl]-3-propan-2-ylcyclohex-2-en-1-one.
What is the SMILES notation for 4-[(1aS)-5a-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-2-methyl-1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]inden-3-yl]-3-propan-2-ylcyclohex-2-en-1-one?
The canonical SMILES for 4-[(1aS)-5a-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-2-methyl-1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]inden-3-yl]-3-propan-2-ylcyclohex-2-en-1-one is CCC12CCC(C3CCC(=O)C=C3C(C)C)C(C)C1[C@@H]1CC1C2(O)/C=C\CO.
What is the InChIKey of 4-[(1aS)-5a-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-2-methyl-1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]inden-3-yl]-3-propan-2-ylcyclohex-2-en-1-one?
The InChIKey is YNQUQHUVYYULBG-ZGZIZPPSSA-N. The full InChI is InChI=1S/C25H38O3/c1-5-24-11-9-18(19-8-7-17(27)13-20(19)15(2)3)16(4)23(24)21-14-22(21)25(24,28)10-6-12-26/h6,10,13,15-16,18-19,21-23,26,28H,5,7-9,11-12,14H2,1-4H3/b10-6-/t16?,18?,19?,21-,22?,23?,24?,25?/m1/s1.
What are the key properties of 4-[(1aS)-5a-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-2-methyl-1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]inden-3-yl]-3-propan-2-ylcyclohex-2-en-1-one?
4-[(1aS)-5a-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-2-methyl-1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]inden-3-yl]-3-propan-2-ylcyclohex-2-en-1-one has a molecular weight of 386.58 g/mol, XLogP of 4.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1aS)-5a-ethyl-6-hydroxy-6-[(Z)-3-hydroxyprop-1-enyl]-2-methyl-1,1a,1b,2,3,4,5,6a-octahydrocyclopropa[a]inden-3-yl]-3-propan-2-ylcyclohex-2-en-1-one is sourced from PubChem (CID 70995919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).