(2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one

C28H46O4 — CID 45112539

IUPAC(2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@]1(C(=O)C(C)C)C(=O)[C@@H](CC=C(C)C)C[C@@H](COCOC)[C@]1(C)CCC=C(C)C
InChIInChI=1S/C28H46O4/c1-10-15-28(25(29)22(6)7)26(30)23(14-13-21(4)5)17-24(18-32-19-31-9)27(28,8)16-11-12-20(2)3/h10,12-13,22-24H,1,11,14-19H2,2-9H3/t23-,24-,27-,28-/m0/s1
InChIKeyLQIIMMQTGUKPEB-LSGCGUROSA-N
MW446.67 g/mol
LogP6.71
Rot. Bonds13

About (2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one

(2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one (PubChem CID 45112539) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is (2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one.

Molecular Properties

Compound Name(2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one
PubChem CID45112539
Molecular FormulaC28H46O4
Molecular Weight446.67 g/mol
Exact Mass446.34
IUPAC Name(2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one
SMILESC=CC[C@]1(C(=O)C(C)C)C(=O)[C@@H](CC=C(C)C)C[C@@H](COCOC)[C@]1(C)CCC=C(C)C
InChIInChI=1S/C28H46O4/c1-10-15-28(25(29)22(6)7)26(30)23(14-13-21(4)5)17-24(18-32-19-31-9)27(28,8)16-11-12-20(2)3/h10,12-13,22-24H,1,11,14-19H2,2-9H3/t23-,24-,27-,28-/m0/s1
InChIKeyLQIIMMQTGUKPEB-LSGCGUROSA-N
XLogP6.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.67
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one?
The IUPAC name of (2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one (CID 45112539) is (2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one.
What is the SMILES notation for (2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one?
The canonical SMILES for (2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-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](COCOC)[C@]1(C)CCC=C(C)C.
What is the InChIKey of (2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one?
The InChIKey is LQIIMMQTGUKPEB-LSGCGUROSA-N. The full InChI is InChI=1S/C28H46O4/c1-10-15-28(25(29)22(6)7)26(30)23(14-13-21(4)5)17-24(18-32-19-31-9)27(28,8)16-11-12-20(2)3/h10,12-13,22-24H,1,11,14-19H2,2-9H3/t23-,24-,27-,28-/m0/s1.
What are the key properties of (2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one?
(2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one has a molecular weight of 446.67 g/mol, XLogP of 6.71, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,6S)-4-(methoxymethoxymethyl)-3-methyl-6-(3-methylbut-2-enyl)-3-(4-methylpent-3-enyl)-2-(2-methylpropanoyl)-2-prop-2-enylcyclohexan-1-one is sourced from PubChem (CID 45112539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).