(1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-10-carboxylic acid

C20H30O2 — CID 15450496

IUPAC(1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-10-carboxylic acid
SMILESC=C(C)[C@H]1CC[C@]2(C)C/C=C(\C)CC/C=C(\C(=O)O)CC[C@@H]12
InChIInChI=1S/C20H30O2/c1-14(2)17-11-13-20(4)12-10-15(3)6-5-7-16(19(21)22)8-9-18(17)20/h7,10,17-18H,1,5-6,8-9,11-13H2,2-4H3,(H,21,22)/b15-10+,16-7-/t17-,18+,20+/m1/s1
InChIKeyRSEPFMSDFDKJDO-CYWCEOHPSA-N
MW302.46 g/mol
LogP5.52
Rot. Bonds2

About (1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-10-carboxylic acid

(1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-10-carboxylic acid (PubChem CID 15450496) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-10-carboxylic acid.

Molecular Properties

Compound Name(1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-10-carboxylic acid
PubChem CID15450496
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-10-carboxylic acid
SMILESC=C(C)[C@H]1CC[C@]2(C)C/C=C(\C)CC/C=C(\C(=O)O)CC[C@@H]12
InChIInChI=1S/C20H30O2/c1-14(2)17-11-13-20(4)12-10-15(3)6-5-7-16(19(21)22)8-9-18(17)20/h7,10,17-18H,1,5-6,8-9,11-13H2,2-4H3,(H,21,22)/b15-10+,16-7-/t17-,18+,20+/m1/s1
InChIKeyRSEPFMSDFDKJDO-CYWCEOHPSA-N
XLogP5.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.46
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-10-carboxylic acid?
The IUPAC name of (1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-10-carboxylic acid (CID 15450496) is (1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-10-carboxylic acid.
What is the SMILES notation for (1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-10-carboxylic acid?
The canonical SMILES for (1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-10-carboxylic acid is C=C(C)[C@H]1CC[C@]2(C)C/C=C(\C)CC/C=C(\C(=O)O)CC[C@@H]12.
What is the InChIKey of (1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-10-carboxylic acid?
The InChIKey is RSEPFMSDFDKJDO-CYWCEOHPSA-N. The full InChI is InChI=1S/C20H30O2/c1-14(2)17-11-13-20(4)12-10-15(3)6-5-7-16(19(21)22)8-9-18(17)20/h7,10,17-18H,1,5-6,8-9,11-13H2,2-4H3,(H,21,22)/b15-10+,16-7-/t17-,18+,20+/m1/s1.
What are the key properties of (1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-10-carboxylic acid?
(1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-10-carboxylic acid has a molecular weight of 302.46 g/mol, XLogP of 5.52, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,5E,9Z,12aS)-3a,6-dimethyl-1-prop-1-en-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulene-10-carboxylic acid is sourced from PubChem (CID 15450496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).