[(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxohexanoate

C24H32O7 — CID 146410128

IUPAC[(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxohexanoate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1OC(=O)C(C(=O)CCC)C(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C24H32O7/c1-7-8-18(25)22(19(26)12-16-13-21(27)31-24(5,6)30-16)23(28)29-20-11-15(4)9-10-17(20)14(2)3/h11,13,17,20,22H,2,7-10,12H2,1,3-6H3/t17-,20+,22?/m0/s1
InChIKeyWHUPESHOAAQBPR-UNEGGNDLSA-N
MW432.51 g/mol
LogP3.97
Rot. Bonds9

About [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxohexanoate

[(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxohexanoate (PubChem CID 146410128) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxohexanoate.

Molecular Properties

Compound Name[(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxohexanoate
PubChem CID146410128
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name[(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxohexanoate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1OC(=O)C(C(=O)CCC)C(=O)CC1=CC(=O)OC(C)(C)O1
InChIInChI=1S/C24H32O7/c1-7-8-18(25)22(19(26)12-16-13-21(27)31-24(5,6)30-16)23(28)29-20-11-15(4)9-10-17(20)14(2)3/h11,13,17,20,22H,2,7-10,12H2,1,3-6H3/t17-,20+,22?/m0/s1
InChIKeyWHUPESHOAAQBPR-UNEGGNDLSA-N
XLogP3.97
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxohexanoate?
The IUPAC name of [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxohexanoate (CID 146410128) is [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxohexanoate.
What is the SMILES notation for [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxohexanoate?
The canonical SMILES for [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxohexanoate is C=C(C)[C@@H]1CCC(C)=C[C@H]1OC(=O)C(C(=O)CCC)C(=O)CC1=CC(=O)OC(C)(C)O1.
What is the InChIKey of [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxohexanoate?
The InChIKey is WHUPESHOAAQBPR-UNEGGNDLSA-N. The full InChI is InChI=1S/C24H32O7/c1-7-8-18(25)22(19(26)12-16-13-21(27)31-24(5,6)30-16)23(28)29-20-11-15(4)9-10-17(20)14(2)3/h11,13,17,20,22H,2,7-10,12H2,1,3-6H3/t17-,20+,22?/m0/s1.
What are the key properties of [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxohexanoate?
[(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxohexanoate has a molecular weight of 432.51 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] 2-[2-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)acetyl]-3-oxohexanoate is sourced from PubChem (CID 146410128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).