3-(chloromethyl)-3-hydroxy-9-methyl-4,8-bis(3-methylbut-2-enoxy)-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one

C25H37ClO5 — CID 122648045

IUPAC3-(chloromethyl)-3-hydroxy-9-methyl-4,8-bis(3-methylbut-2-enoxy)-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one
SMILESC=C1CC(OCC=C(C)C)C2C(OC(=O)C2(O)CCl)C2C1CC(OCC=C(C)C)C2C
InChIInChI=1S/C25H37ClO5/c1-14(2)7-9-29-19-12-18-16(5)11-20(30-10-8-15(3)4)22-23(21(18)17(19)6)31-24(27)25(22,28)13-26/h7-8,17-23,28H,5,9-13H2,1-4,6H3
InChIKeyXEVCHCGETHXIJL-UHFFFAOYSA-N
MW453.02 g/mol
LogP4.43
Rot. Bonds7

About 3-(chloromethyl)-3-hydroxy-9-methyl-4,8-bis(3-methylbut-2-enoxy)-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one

3-(chloromethyl)-3-hydroxy-9-methyl-4,8-bis(3-methylbut-2-enoxy)-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one (PubChem CID 122648045) has the molecular formula C25H37ClO5 and a molecular weight of 453.02 g/mol. Its IUPAC name is 3-(chloromethyl)-3-hydroxy-9-methyl-4,8-bis(3-methylbut-2-enoxy)-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one.

Molecular Properties

Compound Name3-(chloromethyl)-3-hydroxy-9-methyl-4,8-bis(3-methylbut-2-enoxy)-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one
PubChem CID122648045
Molecular FormulaC25H37ClO5
Molecular Weight453.02 g/mol
Exact Mass452.23
IUPAC Name3-(chloromethyl)-3-hydroxy-9-methyl-4,8-bis(3-methylbut-2-enoxy)-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one
SMILESC=C1CC(OCC=C(C)C)C2C(OC(=O)C2(O)CCl)C2C1CC(OCC=C(C)C)C2C
InChIInChI=1S/C25H37ClO5/c1-14(2)7-9-29-19-12-18-16(5)11-20(30-10-8-15(3)4)22-23(21(18)17(19)6)31-24(27)25(22,28)13-26/h7-8,17-23,28H,5,9-13H2,1-4,6H3
InChIKeyXEVCHCGETHXIJL-UHFFFAOYSA-N
XLogP4.43
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.02
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-3-hydroxy-9-methyl-4,8-bis(3-methylbut-2-enoxy)-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one?
The IUPAC name of 3-(chloromethyl)-3-hydroxy-9-methyl-4,8-bis(3-methylbut-2-enoxy)-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one (CID 122648045) is 3-(chloromethyl)-3-hydroxy-9-methyl-4,8-bis(3-methylbut-2-enoxy)-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one.
What is the SMILES notation for 3-(chloromethyl)-3-hydroxy-9-methyl-4,8-bis(3-methylbut-2-enoxy)-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one?
The canonical SMILES for 3-(chloromethyl)-3-hydroxy-9-methyl-4,8-bis(3-methylbut-2-enoxy)-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one is C=C1CC(OCC=C(C)C)C2C(OC(=O)C2(O)CCl)C2C1CC(OCC=C(C)C)C2C.
What is the InChIKey of 3-(chloromethyl)-3-hydroxy-9-methyl-4,8-bis(3-methylbut-2-enoxy)-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one?
The InChIKey is XEVCHCGETHXIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37ClO5/c1-14(2)7-9-29-19-12-18-16(5)11-20(30-10-8-15(3)4)22-23(21(18)17(19)6)31-24(27)25(22,28)13-26/h7-8,17-23,28H,5,9-13H2,1-4,6H3.
What are the key properties of 3-(chloromethyl)-3-hydroxy-9-methyl-4,8-bis(3-methylbut-2-enoxy)-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one?
3-(chloromethyl)-3-hydroxy-9-methyl-4,8-bis(3-methylbut-2-enoxy)-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one has a molecular weight of 453.02 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-3-hydroxy-9-methyl-4,8-bis(3-methylbut-2-enoxy)-6-methylidene-4,5,6a,7,8,9,9a,9b-octahydro-3aH-azuleno[4,5-b]furan-2-one is sourced from PubChem (CID 122648045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).