(5S,8R,10R,11S,14R)-3-hydroxy-1,5,10-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione

C20H26O3 — CID 135003444

IUPAC(5S,8R,10R,11S,14R)-3-hydroxy-1,5,10-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione
SMILESC=C(C)[C@H]1[C@@H]2[C@H](C)C[C@H]3CC[C@H](C)C4=C(O)C(=O)C1(C)C(=O)C432
InChIInChI=1S/C20H26O3/c1-9(2)13-14-11(4)8-12-7-6-10(3)15-16(21)17(22)19(13,5)18(23)20(12,14)15/h10-14,21H,1,6-8H2,2-5H3/t10-,11+,12+,13-,14-,19?,20?/m0/s1
InChIKeyOOQXYEHYWAADMU-GQHMHWCESA-N
MW314.43 g/mol
LogP3.85
Rot. Bonds1

About (5S,8R,10R,11S,14R)-3-hydroxy-1,5,10-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione

(5S,8R,10R,11S,14R)-3-hydroxy-1,5,10-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione (PubChem CID 135003444) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (5S,8R,10R,11S,14R)-3-hydroxy-1,5,10-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione.

Molecular Properties

Compound Name(5S,8R,10R,11S,14R)-3-hydroxy-1,5,10-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione
PubChem CID135003444
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(5S,8R,10R,11S,14R)-3-hydroxy-1,5,10-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione
SMILESC=C(C)[C@H]1[C@@H]2[C@H](C)C[C@H]3CC[C@H](C)C4=C(O)C(=O)C1(C)C(=O)C432
InChIInChI=1S/C20H26O3/c1-9(2)13-14-11(4)8-12-7-6-10(3)15-16(21)17(22)19(13,5)18(23)20(12,14)15/h10-14,21H,1,6-8H2,2-5H3/t10-,11+,12+,13-,14-,19?,20?/m0/s1
InChIKeyOOQXYEHYWAADMU-GQHMHWCESA-N
XLogP3.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(7R,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-7-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
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(6S,8R,9S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-6-prop-2-enyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 155533392
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(1R,2R,5S,7R)-9-Hydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 12314345
(1S,2R,5R,7S)-9-hydroxy-2,6,6,8-tetramethyltricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
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CID 401069
4-hydroxy-10,13-dimethyl-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 19869300
(1R,4S,10R,13S)-13-hydroxy-5,5-dimethyl-15-propan-2-yltetracyclo[8.6.0.01,13.04,9]hexadeca-8,15-diene-12,14-dione
CID 164623042
(5S,10S,13R,14R,17R)-17-[(2R)-5-(2-hydroxy-5-oxocyclopenten-1-yl)pentan-2-yl]-10,13-dimethyl-1,2,4,5,6,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
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(1R,5R,7R,8S,9R,14R)-12-hydroxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione
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Frequently Asked Questions

What is the IUPAC name of (5S,8R,10R,11S,14R)-3-hydroxy-1,5,10-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione?
The IUPAC name of (5S,8R,10R,11S,14R)-3-hydroxy-1,5,10-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione (CID 135003444) is (5S,8R,10R,11S,14R)-3-hydroxy-1,5,10-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione.
What is the SMILES notation for (5S,8R,10R,11S,14R)-3-hydroxy-1,5,10-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione?
The canonical SMILES for (5S,8R,10R,11S,14R)-3-hydroxy-1,5,10-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione is C=C(C)[C@H]1[C@@H]2[C@H](C)C[C@H]3CC[C@H](C)C4=C(O)C(=O)C1(C)C(=O)C432.
What is the InChIKey of (5S,8R,10R,11S,14R)-3-hydroxy-1,5,10-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione?
The InChIKey is OOQXYEHYWAADMU-GQHMHWCESA-N. The full InChI is InChI=1S/C20H26O3/c1-9(2)13-14-11(4)8-12-7-6-10(3)15-16(21)17(22)19(13,5)18(23)20(12,14)15/h10-14,21H,1,6-8H2,2-5H3/t10-,11+,12+,13-,14-,19?,20?/m0/s1.
What are the key properties of (5S,8R,10R,11S,14R)-3-hydroxy-1,5,10-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione?
(5S,8R,10R,11S,14R)-3-hydroxy-1,5,10-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione has a molecular weight of 314.43 g/mol, XLogP of 3.85, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8R,10R,11S,14R)-3-hydroxy-1,5,10-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradec-3-ene-2,13-dione is sourced from PubChem (CID 135003444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).