6-[(2S,5E)-2,7-dihydroxy-6,10-dimethyl-8-oxoundeca-5,9-dien-2-yl]-3-methylcyclohex-2-en-1-one

C20H30O4 — CID 57402797

IUPAC6-[(2S,5E)-2,7-dihydroxy-6,10-dimethyl-8-oxoundeca-5,9-dien-2-yl]-3-methylcyclohex-2-en-1-one
SMILESCC(C)=CC(=O)C(O)/C(C)=C/CC[C@](C)(O)C1CCC(C)=CC1=O
InChIInChI=1S/C20H30O4/c1-13(2)11-18(22)19(23)15(4)7-6-10-20(5,24)16-9-8-14(3)12-17(16)21/h7,11-12,16,19,23-24H,6,8-10H2,1-5H3/b15-7+/t16?,19?,20-/m0/s1
InChIKeyMMCHYQXMIUOBDF-DZFGGSJHSA-N
MW334.46 g/mol
LogP3.29
Rot. Bonds7

About 6-[(2S,5E)-2,7-dihydroxy-6,10-dimethyl-8-oxoundeca-5,9-dien-2-yl]-3-methylcyclohex-2-en-1-one

6-[(2S,5E)-2,7-dihydroxy-6,10-dimethyl-8-oxoundeca-5,9-dien-2-yl]-3-methylcyclohex-2-en-1-one (PubChem CID 57402797) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 6-[(2S,5E)-2,7-dihydroxy-6,10-dimethyl-8-oxoundeca-5,9-dien-2-yl]-3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name6-[(2S,5E)-2,7-dihydroxy-6,10-dimethyl-8-oxoundeca-5,9-dien-2-yl]-3-methylcyclohex-2-en-1-one
PubChem CID57402797
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name6-[(2S,5E)-2,7-dihydroxy-6,10-dimethyl-8-oxoundeca-5,9-dien-2-yl]-3-methylcyclohex-2-en-1-one
SMILESCC(C)=CC(=O)C(O)/C(C)=C/CC[C@](C)(O)C1CCC(C)=CC1=O
InChIInChI=1S/C20H30O4/c1-13(2)11-18(22)19(23)15(4)7-6-10-20(5,24)16-9-8-14(3)12-17(16)21/h7,11-12,16,19,23-24H,6,8-10H2,1-5H3/b15-7+/t16?,19?,20-/m0/s1
InChIKeyMMCHYQXMIUOBDF-DZFGGSJHSA-N
XLogP3.29
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,5E)-2,7-dihydroxy-6,10-dimethyl-8-oxoundeca-5,9-dien-2-yl]-3-methylcyclohex-2-en-1-one?
The IUPAC name of 6-[(2S,5E)-2,7-dihydroxy-6,10-dimethyl-8-oxoundeca-5,9-dien-2-yl]-3-methylcyclohex-2-en-1-one (CID 57402797) is 6-[(2S,5E)-2,7-dihydroxy-6,10-dimethyl-8-oxoundeca-5,9-dien-2-yl]-3-methylcyclohex-2-en-1-one.
What is the SMILES notation for 6-[(2S,5E)-2,7-dihydroxy-6,10-dimethyl-8-oxoundeca-5,9-dien-2-yl]-3-methylcyclohex-2-en-1-one?
The canonical SMILES for 6-[(2S,5E)-2,7-dihydroxy-6,10-dimethyl-8-oxoundeca-5,9-dien-2-yl]-3-methylcyclohex-2-en-1-one is CC(C)=CC(=O)C(O)/C(C)=C/CC[C@](C)(O)C1CCC(C)=CC1=O.
What is the InChIKey of 6-[(2S,5E)-2,7-dihydroxy-6,10-dimethyl-8-oxoundeca-5,9-dien-2-yl]-3-methylcyclohex-2-en-1-one?
The InChIKey is MMCHYQXMIUOBDF-DZFGGSJHSA-N. The full InChI is InChI=1S/C20H30O4/c1-13(2)11-18(22)19(23)15(4)7-6-10-20(5,24)16-9-8-14(3)12-17(16)21/h7,11-12,16,19,23-24H,6,8-10H2,1-5H3/b15-7+/t16?,19?,20-/m0/s1.
What are the key properties of 6-[(2S,5E)-2,7-dihydroxy-6,10-dimethyl-8-oxoundeca-5,9-dien-2-yl]-3-methylcyclohex-2-en-1-one?
6-[(2S,5E)-2,7-dihydroxy-6,10-dimethyl-8-oxoundeca-5,9-dien-2-yl]-3-methylcyclohex-2-en-1-one has a molecular weight of 334.46 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,5E)-2,7-dihydroxy-6,10-dimethyl-8-oxoundeca-5,9-dien-2-yl]-3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 57402797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).