3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione

C15H19ClO4 — CID 131753015

IUPAC3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
SMILESC=C1CCC2C(OC(=O)C2(O)CCl)C2C(C)C(=O)CC12
InChIInChI=1S/C15H19ClO4/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-10,12-13,19H,1,3-6H2,2H3
InChIKeyRXUIKPFKVDKIDO-UHFFFAOYSA-N
MW298.77 g/mol
LogP1.69
Rot. Bonds1

About 3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione

3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione (PubChem CID 131753015) has the molecular formula C15H19ClO4 and a molecular weight of 298.77 g/mol. Its IUPAC name is 3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione.

Molecular Properties

Compound Name3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
PubChem CID131753015
Molecular FormulaC15H19ClO4
Molecular Weight298.77 g/mol
Exact Mass298.10
IUPAC Name3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
SMILESC=C1CCC2C(OC(=O)C2(O)CCl)C2C(C)C(=O)CC12
InChIInChI=1S/C15H19ClO4/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-10,12-13,19H,1,3-6H2,2H3
InChIKeyRXUIKPFKVDKIDO-UHFFFAOYSA-N
XLogP1.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione?
The IUPAC name of 3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione (CID 131753015) is 3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione.
What is the SMILES notation for 3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione?
The canonical SMILES for 3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione is C=C1CCC2C(OC(=O)C2(O)CCl)C2C(C)C(=O)CC12.
What is the InChIKey of 3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione?
The InChIKey is RXUIKPFKVDKIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClO4/c1-7-3-4-10-13(20-14(18)15(10,19)6-16)12-8(2)11(17)5-9(7)12/h8-10,12-13,19H,1,3-6H2,2H3.
What are the key properties of 3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione?
3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione has a molecular weight of 298.77 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-3-hydroxy-9-methyl-6-methylidene-3a,4,5,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione is sourced from PubChem (CID 131753015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).