(2R,4S,6R)-4-[3-(methoxymethoxy)-3-methylbutyl]-3,3-dimethyl-6-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one

C27H46O4 — CID 16726529

About (2R,4S,6R)-4-[3-(methoxymethoxy)-3-methylbutyl]-3,3-dimethyl-6-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one

(2R,4S,6R)-4-[3-(methoxymethoxy)-3-methylbutyl]-3,3-dimethyl-6-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one (PubChem CID 16726529) has the molecular formula C27H46O4 and a molecular weight of 434.66 g/mol. Its IUPAC name is (2R,4S,6R)-4-[3-(methoxymethoxy)-3-methylbutyl]-3,3-dimethyl-6-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one.

Molecular Properties

• Compound Name: (2R,4S,6R)-4-[3-(methoxymethoxy)-3-methylbutyl]-3,3-dimethyl-6-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one
• PubChem CID: 16726529
• Molecular Formula: C27H46O4
• Molecular Weight: 434.66 g/mol
• Exact Mass: 434.34
• IUPAC Name: (2R,4S,6R)-4-[3-(methoxymethoxy)-3-methylbutyl]-3,3-dimethyl-6-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one
• SMILES: C=CC[C@@]1(C(=O)C(C)C)C(=O)[C@H](CC=C(C)C)C[C@H](CCC(C)(C)OCOC)C1(C)C
• InChI: InChI=1S/C27H46O4/c1-11-15-27(23(28)20(4)5)24(29)21(13-12-19(2)3)17-22(26(27,8)9)14-16-25(6,7)31-18-30-10/h11-12,20-22H,1,13-18H2,2-10H3/t21-,22+,27-/m1/s1
• InChIKey: MBBQQSRVUPTEQY-UMTXDNHDSA-N
• XLogP: 6.54
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.66
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4S,6R)-4-[3-(methoxymethoxy)-3-methylbutyl]-3,3-dimethyl-6-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one?

The IUPAC name of (2R,4S,6R)-4-[3-(methoxymethoxy)-3-methylbutyl]-3,3-dimethyl-6-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one (CID 16726529) is (2R,4S,6R)-4-[3-(methoxymethoxy)-3-methylbutyl]-3,3-dimethyl-6-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one.

What is the SMILES notation for (2R,4S,6R)-4-[3-(methoxymethoxy)-3-methylbutyl]-3,3-dimethyl-6-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one?

The canonical SMILES for (2R,4S,6R)-4-[3-(methoxymethoxy)-3-methylbutyl]-3,3-dimethyl-6-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one is C=CC[C@@]1(C(=O)C(C)C)C(=O)[C@H](CC=C(C)C)C[C@H](CCC(C)(C)OCOC)C1(C)C.

What is the InChIKey of (2R,4S,6R)-4-[3-(methoxymethoxy)-3-methylbutyl]-3,3-dimethyl-6-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one?

The InChIKey is MBBQQSRVUPTEQY-UMTXDNHDSA-N. The full InChI is InChI=1S/C27H46O4/c1-11-15-27(23(28)20(4)5)24(29)21(13-12-19(2)3)17-22(26(27,8)9)14-16-25(6,7)31-18-30-10/h11-12,20-22H,1,13-18H2,2-10H3/t21-,22+,27-/m1/s1.

What are the key properties of (2R,4S,6R)-4-[3-(methoxymethoxy)-3-methylbutyl]-3,3-dimethyl-6-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one?

(2R,4S,6R)-4-[3-(methoxymethoxy)-3-methylbutyl]-3,3-dimethyl-6-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one has a molecular weight of 434.66 g/mol, XLogP of 6.54, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,6R)-4-[3-(methoxymethoxy)-3-methylbutyl]-3,3-dimethyl-6-(3-methylbut-2-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 16726529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).