(2S,8R)-11-methyl-2,8-bis(prop-1-en-2-yl)-13-oxabicyclo[8.2.1]trideca-1(12),3,4,10-tetraene-5-carboxylic acid

C20H24O3 — CID 11723048

IUPAC(2S,8R)-11-methyl-2,8-bis(prop-1-en-2-yl)-13-oxabicyclo[8.2.1]trideca-1(12),3,4,10-tetraene-5-carboxylic acid
SMILESC=C(C)[C@@H]1CCC(C(=O)O)=C=C[C@@H](C(=C)C)c2cc(C)c(o2)C1
InChIInChI=1S/C20H24O3/c1-12(2)16-7-6-15(20(21)22)8-9-17(13(3)4)19-10-14(5)18(11-16)23-19/h9-10,16-17H,1,3,6-7,11H2,2,4-5H3,(H,21,22)/t8?,16-,17+/m1/s1
InChIKeyKRTFIRPMMYELSA-GCYYLWDLSA-N
MW312.41 g/mol
LogP4.94
Rot. Bonds3

About (2S,8R)-11-methyl-2,8-bis(prop-1-en-2-yl)-13-oxabicyclo[8.2.1]trideca-1(12),3,4,10-tetraene-5-carboxylic acid

(2S,8R)-11-methyl-2,8-bis(prop-1-en-2-yl)-13-oxabicyclo[8.2.1]trideca-1(12),3,4,10-tetraene-5-carboxylic acid (PubChem CID 11723048) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (2S,8R)-11-methyl-2,8-bis(prop-1-en-2-yl)-13-oxabicyclo[8.2.1]trideca-1(12),3,4,10-tetraene-5-carboxylic acid.

Molecular Properties

Compound Name(2S,8R)-11-methyl-2,8-bis(prop-1-en-2-yl)-13-oxabicyclo[8.2.1]trideca-1(12),3,4,10-tetraene-5-carboxylic acid
PubChem CID11723048
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(2S,8R)-11-methyl-2,8-bis(prop-1-en-2-yl)-13-oxabicyclo[8.2.1]trideca-1(12),3,4,10-tetraene-5-carboxylic acid
SMILESC=C(C)[C@@H]1CCC(C(=O)O)=C=C[C@@H](C(=C)C)c2cc(C)c(o2)C1
InChIInChI=1S/C20H24O3/c1-12(2)16-7-6-15(20(21)22)8-9-17(13(3)4)19-10-14(5)18(11-16)23-19/h9-10,16-17H,1,3,6-7,11H2,2,4-5H3,(H,21,22)/t8?,16-,17+/m1/s1
InChIKeyKRTFIRPMMYELSA-GCYYLWDLSA-N
XLogP4.94
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,8R)-11-methyl-2,8-bis(prop-1-en-2-yl)-13-oxabicyclo[8.2.1]trideca-1(12),3,4,10-tetraene-5-carboxylic acid with MolForge

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Related Compounds

(2R,8S)-11-methyl-2,8-bis(prop-1-en-2-yl)-13-oxabicyclo[8.2.1]trideca-1(12),3,4,10-tetraene-5-carboxylic acid
CID 10543140
(2S,3R,5R,11S)-2,3-dihydroxy-3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),8(17),13-triene-14-carboxylic acid
CID 10785747
methyl 3-methyl-7-oxo-11-prop-1-en-2-yl-6,16-dioxatricyclo[11.2.1.15,8]heptadeca-1(15),2,8(17),13-tetraene-14-carboxylate
CID 72979741
2,2-dimethyl-1-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propan-1-one
CID 169026631
3-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]propanoic acid
CID 10583976
tert-butyl (2Z)-5-hydroxy-3-methyl-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate
CID 10571207
3,4-dihydro-2H-pyran-6-yl-[(5R)-5-prop-1-en-2-ylcyclohexen-1-yl]methanone
CID 135078289
[(7R)-1-methyl-7-prop-1-en-2-yl-5,6,7,8-tetrahydronaphthalen-2-yl] acetate
CID 14681772
tert-butyl (2E,10S)-3-methyl-5-oxo-10-prop-1-en-2-yl-15-oxabicyclo[10.2.1]pentadeca-1(14),2,12-trien-6-yne-13-carboxylate
CID 24939567
(4R)-2-isocyanato-1-methyl-4-prop-1-en-2-ylcyclohexene
CID 139707102
bis[(5R)-2-methyl-5-prop-1-en-2-ylcyclohexen-1-yl] sulfate
CID 139659428
acetic acid;cis-(1S,5R)-2-methylidene-5-prop-1-en-2-ylcyclohexan-1-ol
CID 170839757

Frequently Asked Questions

What is the IUPAC name of (2S,8R)-11-methyl-2,8-bis(prop-1-en-2-yl)-13-oxabicyclo[8.2.1]trideca-1(12),3,4,10-tetraene-5-carboxylic acid?
The IUPAC name of (2S,8R)-11-methyl-2,8-bis(prop-1-en-2-yl)-13-oxabicyclo[8.2.1]trideca-1(12),3,4,10-tetraene-5-carboxylic acid (CID 11723048) is (2S,8R)-11-methyl-2,8-bis(prop-1-en-2-yl)-13-oxabicyclo[8.2.1]trideca-1(12),3,4,10-tetraene-5-carboxylic acid.
What is the SMILES notation for (2S,8R)-11-methyl-2,8-bis(prop-1-en-2-yl)-13-oxabicyclo[8.2.1]trideca-1(12),3,4,10-tetraene-5-carboxylic acid?
The canonical SMILES for (2S,8R)-11-methyl-2,8-bis(prop-1-en-2-yl)-13-oxabicyclo[8.2.1]trideca-1(12),3,4,10-tetraene-5-carboxylic acid is C=C(C)[C@@H]1CCC(C(=O)O)=C=C[C@@H](C(=C)C)c2cc(C)c(o2)C1.
What is the InChIKey of (2S,8R)-11-methyl-2,8-bis(prop-1-en-2-yl)-13-oxabicyclo[8.2.1]trideca-1(12),3,4,10-tetraene-5-carboxylic acid?
The InChIKey is KRTFIRPMMYELSA-GCYYLWDLSA-N. The full InChI is InChI=1S/C20H24O3/c1-12(2)16-7-6-15(20(21)22)8-9-17(13(3)4)19-10-14(5)18(11-16)23-19/h9-10,16-17H,1,3,6-7,11H2,2,4-5H3,(H,21,22)/t8?,16-,17+/m1/s1.
What are the key properties of (2S,8R)-11-methyl-2,8-bis(prop-1-en-2-yl)-13-oxabicyclo[8.2.1]trideca-1(12),3,4,10-tetraene-5-carboxylic acid?
(2S,8R)-11-methyl-2,8-bis(prop-1-en-2-yl)-13-oxabicyclo[8.2.1]trideca-1(12),3,4,10-tetraene-5-carboxylic acid has a molecular weight of 312.41 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8R)-11-methyl-2,8-bis(prop-1-en-2-yl)-13-oxabicyclo[8.2.1]trideca-1(12),3,4,10-tetraene-5-carboxylic acid is sourced from PubChem (CID 11723048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).