(1S,4S,5R,9R,13R)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid

C19H26O3 — CID 71718236

IUPAC(1S,4S,5R,9R,13R)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCC[C@@]2(C)C3=CC[C@@H]4C[C@@]3(CC[C@H]12)CC4=O
InChIInChI=1S/C19H26O3/c1-17-7-3-8-18(2,16(21)22)14(17)6-9-19-10-12(13(20)11-19)4-5-15(17)19/h5,12,14H,3-4,6-11H2,1-2H3,(H,21,22)/t12-,14+,17-,18-,19+/m1/s1
InChIKeyQOVATWXVRQCGJR-BMPBXIOVSA-N
MW302.41 g/mol
LogP3.97
Rot. Bonds1

About (1S,4S,5R,9R,13R)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid

(1S,4S,5R,9R,13R)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid (PubChem CID 71718236) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (1S,4S,5R,9R,13R)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R,9R,13R)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
PubChem CID71718236
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(1S,4S,5R,9R,13R)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCC[C@@]2(C)C3=CC[C@@H]4C[C@@]3(CC[C@H]12)CC4=O
InChIInChI=1S/C19H26O3/c1-17-7-3-8-18(2,16(21)22)14(17)6-9-19-10-12(13(20)11-19)4-5-15(17)19/h5,12,14H,3-4,6-11H2,1-2H3,(H,21,22)/t12-,14+,17-,18-,19+/m1/s1
InChIKeyQOVATWXVRQCGJR-BMPBXIOVSA-N
XLogP3.97
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,9R,13R)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid with MolForge

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Related Compounds

(1S,4S,5R,9R,13S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
CID 23757063
(1S,4S,5R,9R,13R,14R)-14-hydroxy-13-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
CID 102101353
methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate
CID 56677954
(1S,4aR,7R,8aR,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 124604900
methyl (1S,4S,5R,9R,13S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadeca-10,14-diene-5-carboxylate
CID 73348781
5,9-dimethyl-2,14-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162970725
(1R,4aR,8S,8aR)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 66641649
1,4a-dimethyl-5,6-di(propan-2-yl)-2,3,4,7,8,8a-hexahydronaphthalene-1-carboxylic acid
CID 90068341
1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 16040
(1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 118395392
(1S,4S,5R,9S,10S,13S)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5,14-dicarboxylic acid
CID 165358585
(1S,2'S,4'R,4aR,6R,8aR)-4'-ethenyl-2'-hydroxy-1,4',4a-trimethyl-5-oxospiro[2,3,4,7,8,8a-hexahydronaphthalene-6,1'-cyclopentane]-1-carboxylic acid
CID 95790406

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9R,13R)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid?
The IUPAC name of (1S,4S,5R,9R,13R)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid (CID 71718236) is (1S,4S,5R,9R,13R)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid.
What is the SMILES notation for (1S,4S,5R,9R,13R)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid?
The canonical SMILES for (1S,4S,5R,9R,13R)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid is C[C@@]1(C(=O)O)CCC[C@@]2(C)C3=CC[C@@H]4C[C@@]3(CC[C@H]12)CC4=O.
What is the InChIKey of (1S,4S,5R,9R,13R)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid?
The InChIKey is QOVATWXVRQCGJR-BMPBXIOVSA-N. The full InChI is InChI=1S/C19H26O3/c1-17-7-3-8-18(2,16(21)22)14(17)6-9-19-10-12(13(20)11-19)4-5-15(17)19/h5,12,14H,3-4,6-11H2,1-2H3,(H,21,22)/t12-,14+,17-,18-,19+/m1/s1.
What are the key properties of (1S,4S,5R,9R,13R)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid?
(1S,4S,5R,9R,13R)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid has a molecular weight of 302.41 g/mol, XLogP of 3.97, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,9R,13R)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid is sourced from PubChem (CID 71718236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).