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

C20H30O2 — CID 5316958

IUPAC(3aR,5E,9Z,12aS)-3a,6-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carboxylic acid
SMILESC/C1=C\C[C@]2(C)CC=C(C(C)C)[C@H]2CC/C(C(=O)O)=C/CC1
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/h7,10-11,14,18H,5-6,8-9,12-13H2,1-4H3,(H,21,22)/b15-10+,16-7-/t18-,20-/m1/s1
InChIKeyYQRHFPSCUBKRIZ-RJHYLEMXSA-N
MW302.46 g/mol
LogP5.52
Rot. Bonds2

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

(3aR,5E,9Z,12aS)-3a,6-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carboxylic acid (PubChem CID 5316958) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (3aR,5E,9Z,12aS)-3a,6-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carboxylic acid.

Molecular Properties

Compound Name(3aR,5E,9Z,12aS)-3a,6-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carboxylic acid
PubChem CID5316958
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(3aR,5E,9Z,12aS)-3a,6-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carboxylic acid
SMILESC/C1=C\C[C@]2(C)CC=C(C(C)C)[C@H]2CC/C(C(=O)O)=C/CC1
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/h7,10-11,14,18H,5-6,8-9,12-13H2,1-4H3,(H,21,22)/b15-10+,16-7-/t18-,20-/m1/s1
InChIKeyYQRHFPSCUBKRIZ-RJHYLEMXSA-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 (3aR,5E,9Z,12aS)-3a,6-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5E,9Z,12aS)-3a,6-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carboxylic acid?
The IUPAC name of (3aR,5E,9Z,12aS)-3a,6-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carboxylic acid (CID 5316958) is (3aR,5E,9Z,12aS)-3a,6-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carboxylic acid.
What is the SMILES notation for (3aR,5E,9Z,12aS)-3a,6-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carboxylic acid?
The canonical SMILES for (3aR,5E,9Z,12aS)-3a,6-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carboxylic acid is C/C1=C\C[C@]2(C)CC=C(C(C)C)[C@H]2CC/C(C(=O)O)=C/CC1.
What is the InChIKey of (3aR,5E,9Z,12aS)-3a,6-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carboxylic acid?
The InChIKey is YQRHFPSCUBKRIZ-RJHYLEMXSA-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/h7,10-11,14,18H,5-6,8-9,12-13H2,1-4H3,(H,21,22)/b15-10+,16-7-/t18-,20-/m1/s1.
What are the key properties of (3aR,5E,9Z,12aS)-3a,6-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carboxylic acid?
(3aR,5E,9Z,12aS)-3a,6-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-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 (3aR,5E,9Z,12aS)-3a,6-dimethyl-1-propan-2-yl-4,7,8,11,12,12a-hexahydro-3H-cyclopenta[11]annulene-10-carboxylic acid is sourced from PubChem (CID 5316958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).