(1R,5R,8R,9R,11R,12S,14S)-3-hydroxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradeca-3,6-diene-2,13-dione

C20H24O3 — CID 134932462

IUPAC(1R,5R,8R,9R,11R,12S,14S)-3-hydroxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradeca-3,6-diene-2,13-dione
SMILESC=C(C)[C@@H]1[C@H]2C[C@@H](C)[C@@H]3C=C[C@@H](C)C4=C(O)C(=O)[C@@]1(C)C(=O)[C@@]423
InChIInChI=1S/C20H24O3/c1-9(2)14-13-8-11(4)12-7-6-10(3)15-16(21)17(22)19(14,5)18(23)20(12,13)15/h6-7,10-14,21H,1,8H2,2-5H3/t10-,11-,12+,13-,14-,19+,20-/m1/s1
InChIKeyXLNAGZAHVLWZQR-MHEULIARSA-N
MW312.41 g/mol
LogP3.63
Rot. Bonds1

About (1R,5R,8R,9R,11R,12S,14S)-3-hydroxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradeca-3,6-diene-2,13-dione

(1R,5R,8R,9R,11R,12S,14S)-3-hydroxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradeca-3,6-diene-2,13-dione (PubChem CID 134932462) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (1R,5R,8R,9R,11R,12S,14S)-3-hydroxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradeca-3,6-diene-2,13-dione.

Molecular Properties

Compound Name(1R,5R,8R,9R,11R,12S,14S)-3-hydroxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradeca-3,6-diene-2,13-dione
PubChem CID134932462
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(1R,5R,8R,9R,11R,12S,14S)-3-hydroxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradeca-3,6-diene-2,13-dione
SMILESC=C(C)[C@@H]1[C@H]2C[C@@H](C)[C@@H]3C=C[C@@H](C)C4=C(O)C(=O)[C@@]1(C)C(=O)[C@@]423
InChIInChI=1S/C20H24O3/c1-9(2)14-13-8-11(4)12-7-6-10(3)15-16(21)17(22)19(14,5)18(23)20(12,13)15/h6-7,10-14,21H,1,8H2,2-5H3/t10-,11-,12+,13-,14-,19+,20-/m1/s1
InChIKeyXLNAGZAHVLWZQR-MHEULIARSA-N
XLogP3.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.63
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'}

Analyze (1R,5R,8R,9R,11R,12S,14S)-3-hydroxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradeca-3,6-diene-2,13-dione with MolForge

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Related Compounds

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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
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(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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Elisapterosin B
CID 401069
(8S,10R,13S,14S)-4-hydroxy-10,13-dimethyl-2,6,7,8,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
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(1R,5R,7S)-9-acetyl-8-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 163090114
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(1R,3R,3aR,6R,6aR,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione
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(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
(1R,2S,3S,8S,11R,12S,17S)-2-[(2E,4E)-hexa-2,4-dienoyl]-6,15-dihydroxy-5,14,17-trimethylpentacyclo[9.5.3.01,12.03,8.08,12]nonadeca-5,14,18-triene-4,7,10,13,16-pentone
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(1R,2S,7S,8S)-4,10-dihydroxy-2,11-dimethyl-5,8-bis[(2R)-6-methylhept-5-en-2-yl]tricyclo[6.3.1.02,7]dodeca-4,10-diene-3,6,9,12-tetrone
CID 154718141

Frequently Asked Questions

What is the IUPAC name of (1R,5R,8R,9R,11R,12S,14S)-3-hydroxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradeca-3,6-diene-2,13-dione?
The IUPAC name of (1R,5R,8R,9R,11R,12S,14S)-3-hydroxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradeca-3,6-diene-2,13-dione (CID 134932462) is (1R,5R,8R,9R,11R,12S,14S)-3-hydroxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradeca-3,6-diene-2,13-dione.
What is the SMILES notation for (1R,5R,8R,9R,11R,12S,14S)-3-hydroxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradeca-3,6-diene-2,13-dione?
The canonical SMILES for (1R,5R,8R,9R,11R,12S,14S)-3-hydroxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradeca-3,6-diene-2,13-dione is C=C(C)[C@@H]1[C@H]2C[C@@H](C)[C@@H]3C=C[C@@H](C)C4=C(O)C(=O)[C@@]1(C)C(=O)[C@@]423.
What is the InChIKey of (1R,5R,8R,9R,11R,12S,14S)-3-hydroxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradeca-3,6-diene-2,13-dione?
The InChIKey is XLNAGZAHVLWZQR-MHEULIARSA-N. The full InChI is InChI=1S/C20H24O3/c1-9(2)14-13-8-11(4)12-7-6-10(3)15-16(21)17(22)19(14,5)18(23)20(12,13)15/h6-7,10-14,21H,1,8H2,2-5H3/t10-,11-,12+,13-,14-,19+,20-/m1/s1.
What are the key properties of (1R,5R,8R,9R,11R,12S,14S)-3-hydroxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradeca-3,6-diene-2,13-dione?
(1R,5R,8R,9R,11R,12S,14S)-3-hydroxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradeca-3,6-diene-2,13-dione has a molecular weight of 312.41 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,8R,9R,11R,12S,14S)-3-hydroxy-1,5,9-trimethyl-14-prop-1-en-2-yltetracyclo[9.2.1.04,12.08,12]tetradeca-3,6-diene-2,13-dione is sourced from PubChem (CID 134932462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).