7-[5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-one

C24H30O4 — CID 57393597

IUPAC7-[5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-one
SMILESC=C1CC[C@H](O)C(C)(C)[C@@H]1CCC(C)=CCOc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,20,22,25H,2,5-6,10-11,14H2,1,3-4H3/t20-,22+/m1/s1
InChIKeyXXKXCRGLMFAXTK-IRLDBZIGSA-N
MW382.50 g/mol
LogP5.25
Rot. Bonds6

About 7-[5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-one

7-[5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-one (PubChem CID 57393597) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is 7-[5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-one.

Molecular Properties

Compound Name7-[5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-one
PubChem CID57393597
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name7-[5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-one
SMILESC=C1CC[C@H](O)C(C)(C)[C@@H]1CCC(C)=CCOc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,20,22,25H,2,5-6,10-11,14H2,1,3-4H3/t20-,22+/m1/s1
InChIKeyXXKXCRGLMFAXTK-IRLDBZIGSA-N
XLogP5.25
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 7-[5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-one?
The IUPAC name of 7-[5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-one (CID 57393597) is 7-[5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-one.
What is the SMILES notation for 7-[5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-one?
The canonical SMILES for 7-[5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-one is C=C1CC[C@H](O)C(C)(C)[C@@H]1CCC(C)=CCOc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 7-[5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-one?
The InChIKey is XXKXCRGLMFAXTK-IRLDBZIGSA-N. The full InChI is InChI=1S/C24H30O4/c1-16(5-10-20-17(2)6-11-22(25)24(20,3)4)13-14-27-19-9-7-18-8-12-23(26)28-21(18)15-19/h7-9,12-13,15,20,22,25H,2,5-6,10-11,14H2,1,3-4H3/t20-,22+/m1/s1.
What are the key properties of 7-[5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-one?
7-[5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-one has a molecular weight of 382.50 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enoxy]chromen-2-one is sourced from PubChem (CID 57393597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).