[6-(hydroxymethyl)-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl] acetate

C17H24O5 — CID 14165781

IUPAC[6-(hydroxymethyl)-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl] acetate
SMILESC=C1C(=O)OC2C1CCC(CO)C1CCC(OC(C)=O)C12C
InChIInChI=1S/C17H24O5/c1-9-12-5-4-11(8-18)13-6-7-14(21-10(2)19)17(13,3)15(12)22-16(9)20/h11-15,18H,1,4-8H2,2-3H3
InChIKeyPZYPCUKIIHXLCC-UHFFFAOYSA-N
MW308.37 g/mol
LogP1.83
Rot. Bonds2

About [6-(hydroxymethyl)-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl] acetate

[6-(hydroxymethyl)-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl] acetate (PubChem CID 14165781) has the molecular formula C17H24O5 and a molecular weight of 308.37 g/mol. Its IUPAC name is [6-(hydroxymethyl)-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl] acetate.

Molecular Properties

Compound Name[6-(hydroxymethyl)-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl] acetate
PubChem CID14165781
Molecular FormulaC17H24O5
Molecular Weight308.37 g/mol
Exact Mass308.16
IUPAC Name[6-(hydroxymethyl)-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl] acetate
SMILESC=C1C(=O)OC2C1CCC(CO)C1CCC(OC(C)=O)C12C
InChIInChI=1S/C17H24O5/c1-9-12-5-4-11(8-18)13-6-7-14(21-10(2)19)17(13,3)15(12)22-16(9)20/h11-15,18H,1,4-8H2,2-3H3
InChIKeyPZYPCUKIIHXLCC-UHFFFAOYSA-N
XLogP1.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [6-(hydroxymethyl)-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl] acetate with MolForge

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Related Compounds

Cynaropicrin
CID 119093
(3aR,4S,6aR,9S,9aR,9bR)-Octahydro-4-hydroxy-9-methyl-3,6-bis(methylene)azuleno(4,5-b)furan-2,8(3H,4H)-dione
CID 442256
Coronopilin
CID 257278
Inuviscolide
CID 176489
(3aR,4R,6aR,8S,9aR,9bR)-4,8-dihydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 184984
Zaluzanin C
CID 72646
Saupirin
CID 181128
Britannin
CID 14466541
Zaluzanin D
CID 12445012
Aguerin B
CID 155102
2-Desoxy-4-epi-pulchellin
CID 10399864
Burrodin
CID 177140

Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl] acetate?
The IUPAC name of [6-(hydroxymethyl)-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl] acetate (CID 14165781) is [6-(hydroxymethyl)-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl] acetate.
What is the SMILES notation for [6-(hydroxymethyl)-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl] acetate?
The canonical SMILES for [6-(hydroxymethyl)-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl] acetate is C=C1C(=O)OC2C1CCC(CO)C1CCC(OC(C)=O)C12C.
What is the InChIKey of [6-(hydroxymethyl)-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl] acetate?
The InChIKey is PZYPCUKIIHXLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O5/c1-9-12-5-4-11(8-18)13-6-7-14(21-10(2)19)17(13,3)15(12)22-16(9)20/h11-15,18H,1,4-8H2,2-3H3.
What are the key properties of [6-(hydroxymethyl)-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl] acetate?
[6-(hydroxymethyl)-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl] acetate has a molecular weight of 308.37 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-9a-methyl-3-methylidene-2-oxo-4,5,6,6a,7,8,9,9b-octahydro-3aH-azuleno[8,7-b]furan-9-yl] acetate is sourced from PubChem (CID 14165781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).