(3R,3aS)-6-ethyl-7-[(2E)-2-(3-methoxycyclohex-2-en-1-ylidene)ethyl]-3a-methylspiro[2,4,7,7a-tetrahydro-1H-indene-3,5'-oxolane]-2'-one

C24H34O3 — CID 142945950

IUPAC(3R,3aS)-6-ethyl-7-[(2E)-2-(3-methoxycyclohex-2-en-1-ylidene)ethyl]-3a-methylspiro[2,4,7,7a-tetrahydro-1H-indene-3,5'-oxolane]-2'-one
SMILESCCC1=CC[C@@]2(C)C(CC[C@@]23CCC(=O)O3)C1C/C=C1/C=C(OC)CCC1
InChIInChI=1S/C24H34O3/c1-4-18-10-13-23(2)21(11-14-24(23)15-12-22(25)27-24)20(18)9-8-17-6-5-7-19(16-17)26-3/h8,10,16,20-21H,4-7,9,11-15H2,1-3H3/b17-8+/t20?,21?,23-,24+/m0/s1
InChIKeyMLOBXCDPJPPAEF-BJYNLSNYSA-N
MW370.53 g/mol
LogP5.87
Rot. Bonds4

About (3R,3aS)-6-ethyl-7-[(2E)-2-(3-methoxycyclohex-2-en-1-ylidene)ethyl]-3a-methylspiro[2,4,7,7a-tetrahydro-1H-indene-3,5'-oxolane]-2'-one

(3R,3aS)-6-ethyl-7-[(2E)-2-(3-methoxycyclohex-2-en-1-ylidene)ethyl]-3a-methylspiro[2,4,7,7a-tetrahydro-1H-indene-3,5'-oxolane]-2'-one (PubChem CID 142945950) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is (3R,3aS)-6-ethyl-7-[(2E)-2-(3-methoxycyclohex-2-en-1-ylidene)ethyl]-3a-methylspiro[2,4,7,7a-tetrahydro-1H-indene-3,5'-oxolane]-2'-one.

Molecular Properties

Compound Name(3R,3aS)-6-ethyl-7-[(2E)-2-(3-methoxycyclohex-2-en-1-ylidene)ethyl]-3a-methylspiro[2,4,7,7a-tetrahydro-1H-indene-3,5'-oxolane]-2'-one
PubChem CID142945950
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name(3R,3aS)-6-ethyl-7-[(2E)-2-(3-methoxycyclohex-2-en-1-ylidene)ethyl]-3a-methylspiro[2,4,7,7a-tetrahydro-1H-indene-3,5'-oxolane]-2'-one
SMILESCCC1=CC[C@@]2(C)C(CC[C@@]23CCC(=O)O3)C1C/C=C1/C=C(OC)CCC1
InChIInChI=1S/C24H34O3/c1-4-18-10-13-23(2)21(11-14-24(23)15-12-22(25)27-24)20(18)9-8-17-6-5-7-19(16-17)26-3/h8,10,16,20-21H,4-7,9,11-15H2,1-3H3/b17-8+/t20?,21?,23-,24+/m0/s1
InChIKeyMLOBXCDPJPPAEF-BJYNLSNYSA-N
XLogP5.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 55.87
H-Bond Donors ≤ 50
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 (3R,3aS)-6-ethyl-7-[(2E)-2-(3-methoxycyclohex-2-en-1-ylidene)ethyl]-3a-methylspiro[2,4,7,7a-tetrahydro-1H-indene-3,5'-oxolane]-2'-one?
The IUPAC name of (3R,3aS)-6-ethyl-7-[(2E)-2-(3-methoxycyclohex-2-en-1-ylidene)ethyl]-3a-methylspiro[2,4,7,7a-tetrahydro-1H-indene-3,5'-oxolane]-2'-one (CID 142945950) is (3R,3aS)-6-ethyl-7-[(2E)-2-(3-methoxycyclohex-2-en-1-ylidene)ethyl]-3a-methylspiro[2,4,7,7a-tetrahydro-1H-indene-3,5'-oxolane]-2'-one.
What is the SMILES notation for (3R,3aS)-6-ethyl-7-[(2E)-2-(3-methoxycyclohex-2-en-1-ylidene)ethyl]-3a-methylspiro[2,4,7,7a-tetrahydro-1H-indene-3,5'-oxolane]-2'-one?
The canonical SMILES for (3R,3aS)-6-ethyl-7-[(2E)-2-(3-methoxycyclohex-2-en-1-ylidene)ethyl]-3a-methylspiro[2,4,7,7a-tetrahydro-1H-indene-3,5'-oxolane]-2'-one is CCC1=CC[C@@]2(C)C(CC[C@@]23CCC(=O)O3)C1C/C=C1/C=C(OC)CCC1.
What is the InChIKey of (3R,3aS)-6-ethyl-7-[(2E)-2-(3-methoxycyclohex-2-en-1-ylidene)ethyl]-3a-methylspiro[2,4,7,7a-tetrahydro-1H-indene-3,5'-oxolane]-2'-one?
The InChIKey is MLOBXCDPJPPAEF-BJYNLSNYSA-N. The full InChI is InChI=1S/C24H34O3/c1-4-18-10-13-23(2)21(11-14-24(23)15-12-22(25)27-24)20(18)9-8-17-6-5-7-19(16-17)26-3/h8,10,16,20-21H,4-7,9,11-15H2,1-3H3/b17-8+/t20?,21?,23-,24+/m0/s1.
What are the key properties of (3R,3aS)-6-ethyl-7-[(2E)-2-(3-methoxycyclohex-2-en-1-ylidene)ethyl]-3a-methylspiro[2,4,7,7a-tetrahydro-1H-indene-3,5'-oxolane]-2'-one?
(3R,3aS)-6-ethyl-7-[(2E)-2-(3-methoxycyclohex-2-en-1-ylidene)ethyl]-3a-methylspiro[2,4,7,7a-tetrahydro-1H-indene-3,5'-oxolane]-2'-one has a molecular weight of 370.53 g/mol, XLogP of 5.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS)-6-ethyl-7-[(2E)-2-(3-methoxycyclohex-2-en-1-ylidene)ethyl]-3a-methylspiro[2,4,7,7a-tetrahydro-1H-indene-3,5'-oxolane]-2'-one is sourced from PubChem (CID 142945950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).