(4S,4aR,8aR,8bR)-4a-ethyl-3,8b-dimethyl-6-methylidene-2-oxo-3-propyl-3a,4,5,7,8,8a-hexahydroindeno[1,2-b]furan-4-carboxylic acid

C20H30O4 — CID 89330873

IUPAC(4S,4aR,8aR,8bR)-4a-ethyl-3,8b-dimethyl-6-methylidene-2-oxo-3-propyl-3a,4,5,7,8,8a-hexahydroindeno[1,2-b]furan-4-carboxylic acid
SMILESC=C1CC[C@@H]2[C@@](CC)(C1)C(C(=O)O)C1C(C)(CCC)C(=O)O[C@@]12C
InChIInChI=1S/C20H30O4/c1-6-10-18(4)15-14(16(21)22)20(7-2)11-12(3)8-9-13(20)19(15,5)24-17(18)23/h13-15H,3,6-11H2,1-2,4-5H3,(H,21,22)/t13-,14?,15?,18?,19+,20+/m0/s1
InChIKeyDVFMLLUSBPSERR-ARQUQDJPSA-N
MW334.46 g/mol
LogP4.19
Rot. Bonds4

About (4S,4aR,8aR,8bR)-4a-ethyl-3,8b-dimethyl-6-methylidene-2-oxo-3-propyl-3a,4,5,7,8,8a-hexahydroindeno[1,2-b]furan-4-carboxylic acid

(4S,4aR,8aR,8bR)-4a-ethyl-3,8b-dimethyl-6-methylidene-2-oxo-3-propyl-3a,4,5,7,8,8a-hexahydroindeno[1,2-b]furan-4-carboxylic acid (PubChem CID 89330873) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (4S,4aR,8aR,8bR)-4a-ethyl-3,8b-dimethyl-6-methylidene-2-oxo-3-propyl-3a,4,5,7,8,8a-hexahydroindeno[1,2-b]furan-4-carboxylic acid.

Molecular Properties

Compound Name(4S,4aR,8aR,8bR)-4a-ethyl-3,8b-dimethyl-6-methylidene-2-oxo-3-propyl-3a,4,5,7,8,8a-hexahydroindeno[1,2-b]furan-4-carboxylic acid
PubChem CID89330873
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(4S,4aR,8aR,8bR)-4a-ethyl-3,8b-dimethyl-6-methylidene-2-oxo-3-propyl-3a,4,5,7,8,8a-hexahydroindeno[1,2-b]furan-4-carboxylic acid
SMILESC=C1CC[C@@H]2[C@@](CC)(C1)C(C(=O)O)C1C(C)(CCC)C(=O)O[C@@]12C
InChIInChI=1S/C20H30O4/c1-6-10-18(4)15-14(16(21)22)20(7-2)11-12(3)8-9-13(20)19(15,5)24-17(18)23/h13-15H,3,6-11H2,1-2,4-5H3,(H,21,22)/t13-,14?,15?,18?,19+,20+/m0/s1
InChIKeyDVFMLLUSBPSERR-ARQUQDJPSA-N
XLogP4.19
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,8aR,8bR)-4a-ethyl-3,8b-dimethyl-6-methylidene-2-oxo-3-propyl-3a,4,5,7,8,8a-hexahydroindeno[1,2-b]furan-4-carboxylic acid?
The IUPAC name of (4S,4aR,8aR,8bR)-4a-ethyl-3,8b-dimethyl-6-methylidene-2-oxo-3-propyl-3a,4,5,7,8,8a-hexahydroindeno[1,2-b]furan-4-carboxylic acid (CID 89330873) is (4S,4aR,8aR,8bR)-4a-ethyl-3,8b-dimethyl-6-methylidene-2-oxo-3-propyl-3a,4,5,7,8,8a-hexahydroindeno[1,2-b]furan-4-carboxylic acid.
What is the SMILES notation for (4S,4aR,8aR,8bR)-4a-ethyl-3,8b-dimethyl-6-methylidene-2-oxo-3-propyl-3a,4,5,7,8,8a-hexahydroindeno[1,2-b]furan-4-carboxylic acid?
The canonical SMILES for (4S,4aR,8aR,8bR)-4a-ethyl-3,8b-dimethyl-6-methylidene-2-oxo-3-propyl-3a,4,5,7,8,8a-hexahydroindeno[1,2-b]furan-4-carboxylic acid is C=C1CC[C@@H]2[C@@](CC)(C1)C(C(=O)O)C1C(C)(CCC)C(=O)O[C@@]12C.
What is the InChIKey of (4S,4aR,8aR,8bR)-4a-ethyl-3,8b-dimethyl-6-methylidene-2-oxo-3-propyl-3a,4,5,7,8,8a-hexahydroindeno[1,2-b]furan-4-carboxylic acid?
The InChIKey is DVFMLLUSBPSERR-ARQUQDJPSA-N. The full InChI is InChI=1S/C20H30O4/c1-6-10-18(4)15-14(16(21)22)20(7-2)11-12(3)8-9-13(20)19(15,5)24-17(18)23/h13-15H,3,6-11H2,1-2,4-5H3,(H,21,22)/t13-,14?,15?,18?,19+,20+/m0/s1.
What are the key properties of (4S,4aR,8aR,8bR)-4a-ethyl-3,8b-dimethyl-6-methylidene-2-oxo-3-propyl-3a,4,5,7,8,8a-hexahydroindeno[1,2-b]furan-4-carboxylic acid?
(4S,4aR,8aR,8bR)-4a-ethyl-3,8b-dimethyl-6-methylidene-2-oxo-3-propyl-3a,4,5,7,8,8a-hexahydroindeno[1,2-b]furan-4-carboxylic acid has a molecular weight of 334.46 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,8aR,8bR)-4a-ethyl-3,8b-dimethyl-6-methylidene-2-oxo-3-propyl-3a,4,5,7,8,8a-hexahydroindeno[1,2-b]furan-4-carboxylic acid is sourced from PubChem (CID 89330873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).