12-hydroxy-13-methyl-4-methylidene-15-oxapentacyclo[7.7.1.12,5.02,8.013,17]octadecane-14,16-dione

C19H24O4 — CID 163044494

IUPAC12-hydroxy-13-methyl-4-methylidene-15-oxapentacyclo[7.7.1.12,5.02,8.013,17]octadecane-14,16-dione
SMILESC=C1CC23CC1CCC2C1CCC(O)C2(C)C(=O)OC(=O)C3C12
InChIInChI=1S/C19H24O4/c1-9-7-19-8-10(9)3-5-12(19)11-4-6-13(20)18(2)14(11)15(19)16(21)23-17(18)22/h10-15,20H,1,3-8H2,2H3
InChIKeyYKJVIMGPKWSYNI-UHFFFAOYSA-N
MW316.40 g/mol
LogP2.46
Rot. Bonds

About 12-hydroxy-13-methyl-4-methylidene-15-oxapentacyclo[7.7.1.12,5.02,8.013,17]octadecane-14,16-dione

12-hydroxy-13-methyl-4-methylidene-15-oxapentacyclo[7.7.1.12,5.02,8.013,17]octadecane-14,16-dione (PubChem CID 163044494) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is 12-hydroxy-13-methyl-4-methylidene-15-oxapentacyclo[7.7.1.12,5.02,8.013,17]octadecane-14,16-dione.

Molecular Properties

Compound Name12-hydroxy-13-methyl-4-methylidene-15-oxapentacyclo[7.7.1.12,5.02,8.013,17]octadecane-14,16-dione
PubChem CID163044494
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name12-hydroxy-13-methyl-4-methylidene-15-oxapentacyclo[7.7.1.12,5.02,8.013,17]octadecane-14,16-dione
SMILESC=C1CC23CC1CCC2C1CCC(O)C2(C)C(=O)OC(=O)C3C12
InChIInChI=1S/C19H24O4/c1-9-7-19-8-10(9)3-5-12(19)11-4-6-13(20)18(2)14(11)15(19)16(21)23-17(18)22/h10-15,20H,1,3-8H2,2H3
InChIKeyYKJVIMGPKWSYNI-UHFFFAOYSA-N
XLogP2.46
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-hydroxy-4-methoxycarbonyl-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2-carboxylic acid
CID 89244494
(1R,2R,5R,8R,9S,10S,11S,17S)-17-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid
CID 14605568
bis((1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid);dihydrate
CID 139073901
(1R,2S,5R)-2-[(3aS,4S,7aR)-7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-4-yl]-2-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid
CID 162849453
2-(7a-methyl-1,3-dioxo-4,5,6,7-tetrahydro-3aH-2-benzofuran-4-yl)-2-methyl-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid
CID 162849452
(1S,2S,5R,8S,9R,10S,11R,12R,14S)-12,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 124859442
3,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 14057245
(1R,2R,5R,8R,9S,10R,11R,12R,13S)-12,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 14833719
(1R,2R,8R,9S,10R,11S,12R,13S)-12,13-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
CID 162881024
methyl 12,14-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylate
CID 627383
(1R,2S,4S,5R,8S,9S,10R,13R)-2,8-dihydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 44606002
(1R,2R,5S,8R,9S,10R,11R,12S)-12-hydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadec-13-ene-9-carboxylic acid
CID 98051279

Frequently Asked Questions

What is the IUPAC name of 12-hydroxy-13-methyl-4-methylidene-15-oxapentacyclo[7.7.1.12,5.02,8.013,17]octadecane-14,16-dione?
The IUPAC name of 12-hydroxy-13-methyl-4-methylidene-15-oxapentacyclo[7.7.1.12,5.02,8.013,17]octadecane-14,16-dione (CID 163044494) is 12-hydroxy-13-methyl-4-methylidene-15-oxapentacyclo[7.7.1.12,5.02,8.013,17]octadecane-14,16-dione.
What is the SMILES notation for 12-hydroxy-13-methyl-4-methylidene-15-oxapentacyclo[7.7.1.12,5.02,8.013,17]octadecane-14,16-dione?
The canonical SMILES for 12-hydroxy-13-methyl-4-methylidene-15-oxapentacyclo[7.7.1.12,5.02,8.013,17]octadecane-14,16-dione is C=C1CC23CC1CCC2C1CCC(O)C2(C)C(=O)OC(=O)C3C12.
What is the InChIKey of 12-hydroxy-13-methyl-4-methylidene-15-oxapentacyclo[7.7.1.12,5.02,8.013,17]octadecane-14,16-dione?
The InChIKey is YKJVIMGPKWSYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O4/c1-9-7-19-8-10(9)3-5-12(19)11-4-6-13(20)18(2)14(11)15(19)16(21)23-17(18)22/h10-15,20H,1,3-8H2,2H3.
What are the key properties of 12-hydroxy-13-methyl-4-methylidene-15-oxapentacyclo[7.7.1.12,5.02,8.013,17]octadecane-14,16-dione?
12-hydroxy-13-methyl-4-methylidene-15-oxapentacyclo[7.7.1.12,5.02,8.013,17]octadecane-14,16-dione has a molecular weight of 316.40 g/mol, XLogP of 2.46, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-hydroxy-13-methyl-4-methylidene-15-oxapentacyclo[7.7.1.12,5.02,8.013,17]octadecane-14,16-dione is sourced from PubChem (CID 163044494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).