[(1R,3S)-3-[(E)-5-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3-methylpent-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl] acetate

C28H36O7 — CID 163186295

IUPAC[(1R,3S)-3-[(E)-5-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3-methylpent-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl] acetate
SMILESC=C1CC[C@@H](OC(C)=O)C(C)(C)[C@H]1CC/C(C)=C/COc1c(OC)cc2ccc(=O)oc2c1OC
InChIInChI=1S/C28H36O7/c1-17(8-11-21-18(2)9-12-23(28(21,4)5)34-19(3)29)14-15-33-26-22(31-6)16-20-10-13-24(30)35-25(20)27(26)32-7/h10,13-14,16,21,23H,2,8-9,11-12,15H2,1,3-7H3/b17-14+/t21-,23+/m0/s1
InChIKeyAKTDQXVHGDYJRE-IWZROUJUSA-N
MW484.59 g/mol
LogP5.84
Rot. Bonds9

About [(1R,3S)-3-[(E)-5-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3-methylpent-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl] acetate

[(1R,3S)-3-[(E)-5-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3-methylpent-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl] acetate (PubChem CID 163186295) has the molecular formula C28H36O7 and a molecular weight of 484.59 g/mol. Its IUPAC name is [(1R,3S)-3-[(E)-5-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3-methylpent-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,3S)-3-[(E)-5-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3-methylpent-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl] acetate
PubChem CID163186295
Molecular FormulaC28H36O7
Molecular Weight484.59 g/mol
Exact Mass484.25
IUPAC Name[(1R,3S)-3-[(E)-5-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3-methylpent-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl] acetate
SMILESC=C1CC[C@@H](OC(C)=O)C(C)(C)[C@H]1CC/C(C)=C/COc1c(OC)cc2ccc(=O)oc2c1OC
InChIInChI=1S/C28H36O7/c1-17(8-11-21-18(2)9-12-23(28(21,4)5)34-19(3)29)14-15-33-26-22(31-6)16-20-10-13-24(30)35-25(20)27(26)32-7/h10,13-14,16,21,23H,2,8-9,11-12,15H2,1,3-7H3/b17-14+/t21-,23+/m0/s1
InChIKeyAKTDQXVHGDYJRE-IWZROUJUSA-N
XLogP5.84
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.59
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[(E)-5-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3-methylpent-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl] acetate?
The IUPAC name of [(1R,3S)-3-[(E)-5-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3-methylpent-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl] acetate (CID 163186295) is [(1R,3S)-3-[(E)-5-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3-methylpent-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl] acetate.
What is the SMILES notation for [(1R,3S)-3-[(E)-5-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3-methylpent-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl] acetate?
The canonical SMILES for [(1R,3S)-3-[(E)-5-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3-methylpent-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl] acetate is C=C1CC[C@@H](OC(C)=O)C(C)(C)[C@H]1CC/C(C)=C/COc1c(OC)cc2ccc(=O)oc2c1OC.
What is the InChIKey of [(1R,3S)-3-[(E)-5-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3-methylpent-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl] acetate?
The InChIKey is AKTDQXVHGDYJRE-IWZROUJUSA-N. The full InChI is InChI=1S/C28H36O7/c1-17(8-11-21-18(2)9-12-23(28(21,4)5)34-19(3)29)14-15-33-26-22(31-6)16-20-10-13-24(30)35-25(20)27(26)32-7/h10,13-14,16,21,23H,2,8-9,11-12,15H2,1,3-7H3/b17-14+/t21-,23+/m0/s1.
What are the key properties of [(1R,3S)-3-[(E)-5-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3-methylpent-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl] acetate?
[(1R,3S)-3-[(E)-5-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3-methylpent-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl] acetate has a molecular weight of 484.59 g/mol, XLogP of 5.84, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[(E)-5-(6,8-dimethoxy-2-oxochromen-7-yl)oxy-3-methylpent-3-enyl]-2,2-dimethyl-4-methylidenecyclohexyl] acetate is sourced from PubChem (CID 163186295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).