(3R,3aS,6S,7R,7aR)-7a-[(2E,4E)-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,6,7-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C21H34O2 — CID 10829392

IUPAC(3R,3aS,6S,7R,7aR)-7a-[(2E,4E)-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,6,7-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCOC(C)(C)/C=C/C=C(\C)[C@@]12CC[C@@H](C)[C@@H]1C(=O)C[C@H](C)[C@H]2C
InChIInChI=1S/C21H34O2/c1-14-10-12-21(16(3)9-8-11-20(5,6)23-7)17(4)15(2)13-18(22)19(14)21/h8-9,11,14-15,17,19H,10,12-13H2,1-7H3/b11-8+,16-9+/t14-,15+,17-,19-,21-/m1/s1
InChIKeyAAWCMLASFGRWPE-MXUVSQIGSA-N
MW318.50 g/mol
LogP5.19
Rot. Bonds4

About (3R,3aS,6S,7R,7aR)-7a-[(2E,4E)-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,6,7-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

(3R,3aS,6S,7R,7aR)-7a-[(2E,4E)-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,6,7-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 10829392) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (3R,3aS,6S,7R,7aR)-7a-[(2E,4E)-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,6,7-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(3R,3aS,6S,7R,7aR)-7a-[(2E,4E)-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,6,7-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID10829392
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(3R,3aS,6S,7R,7aR)-7a-[(2E,4E)-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,6,7-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCOC(C)(C)/C=C/C=C(\C)[C@@]12CC[C@@H](C)[C@@H]1C(=O)C[C@H](C)[C@H]2C
InChIInChI=1S/C21H34O2/c1-14-10-12-21(16(3)9-8-11-20(5,6)23-7)17(4)15(2)13-18(22)19(14)21/h8-9,11,14-15,17,19H,10,12-13H2,1-7H3/b11-8+,16-9+/t14-,15+,17-,19-,21-/m1/s1
InChIKeyAAWCMLASFGRWPE-MXUVSQIGSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6S,7R,7aR)-7a-[(2E,4E)-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,6,7-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (3R,3aS,6S,7R,7aR)-7a-[(2E,4E)-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,6,7-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 10829392) is (3R,3aS,6S,7R,7aR)-7a-[(2E,4E)-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,6,7-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (3R,3aS,6S,7R,7aR)-7a-[(2E,4E)-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,6,7-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (3R,3aS,6S,7R,7aR)-7a-[(2E,4E)-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,6,7-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is COC(C)(C)/C=C/C=C(\C)[C@@]12CC[C@@H](C)[C@@H]1C(=O)C[C@H](C)[C@H]2C.
What is the InChIKey of (3R,3aS,6S,7R,7aR)-7a-[(2E,4E)-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,6,7-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is AAWCMLASFGRWPE-MXUVSQIGSA-N. The full InChI is InChI=1S/C21H34O2/c1-14-10-12-21(16(3)9-8-11-20(5,6)23-7)17(4)15(2)13-18(22)19(14)21/h8-9,11,14-15,17,19H,10,12-13H2,1-7H3/b11-8+,16-9+/t14-,15+,17-,19-,21-/m1/s1.
What are the key properties of (3R,3aS,6S,7R,7aR)-7a-[(2E,4E)-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,6,7-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(3R,3aS,6S,7R,7aR)-7a-[(2E,4E)-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,6,7-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 318.50 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6S,7R,7aR)-7a-[(2E,4E)-6-methoxy-6-methylhepta-2,4-dien-2-yl]-3,6,7-trimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 10829392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).