(3aR,5S,5aS,8S,8aS,9aS)-8-hydroxy-8a-(hydroxymethyl)-5-methyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one

C15H22O4 — CID 50987474

IUPAC(3aR,5S,5aS,8S,8aS,9aS)-8-hydroxy-8a-(hydroxymethyl)-5-methyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC[C@H](O)[C@@]3(CO)C[C@@H]12
InChIInChI=1S/C15H22O4/c1-8-5-12-10(9(2)14(18)19-12)6-15(7-16)11(8)3-4-13(15)17/h8,10-13,16-17H,2-7H2,1H3/t8-,10-,11-,12+,13-,15+/m0/s1
InChIKeyMRKDDZNWFZRYRN-FYRJOLOESA-N
MW266.34 g/mol
LogP1.26
Rot. Bonds1

About (3aR,5S,5aS,8S,8aS,9aS)-8-hydroxy-8a-(hydroxymethyl)-5-methyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one

(3aR,5S,5aS,8S,8aS,9aS)-8-hydroxy-8a-(hydroxymethyl)-5-methyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one (PubChem CID 50987474) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is (3aR,5S,5aS,8S,8aS,9aS)-8-hydroxy-8a-(hydroxymethyl)-5-methyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one.

Molecular Properties

Compound Name(3aR,5S,5aS,8S,8aS,9aS)-8-hydroxy-8a-(hydroxymethyl)-5-methyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one
PubChem CID50987474
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name(3aR,5S,5aS,8S,8aS,9aS)-8-hydroxy-8a-(hydroxymethyl)-5-methyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one
SMILESC=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC[C@H](O)[C@@]3(CO)C[C@@H]12
InChIInChI=1S/C15H22O4/c1-8-5-12-10(9(2)14(18)19-12)6-15(7-16)11(8)3-4-13(15)17/h8,10-13,16-17H,2-7H2,1H3/t8-,10-,11-,12+,13-,15+/m0/s1
InChIKeyMRKDDZNWFZRYRN-FYRJOLOESA-N
XLogP1.26
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aR,5S,5aR,8S,8aS,9aR)-8,8a-dihydroxy-5,8-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,5-b]furan-2-one
CID 163023391
(1S,3R,7S,9S,10S,13R)-9,13-dimethyl-4-methylidene-6,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-5-one
CID 14313754
(3aS,5R,8aR,9aS)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
CID 135022024
(3aR,5S,5aS,8aR,9aR)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
CID 24893981
(1S,3R,7R,9S,10S,12R,14S)-12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one
CID 162889809
(1S,3R,7R,9S,10S,12S,14S)-12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one
CID 163189112
[(3aR,5S,5aS,6S,8R,8aS,9aR)-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
CID 162975950
14-hydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradec-11-en-5-one
CID 14488519
(3aS,5S,5aS)-5,8a-dimethyl-1-methylidene-3a,4,5,5a,9,9a-hexahydroazuleno[6,7-b]furan-2,8-dione
CID 148825887
(1S,3R,7R,9R,10S,11R)-9-methyl-4-methylidene-6,12-dioxatetracyclo[9.2.2.01,10.03,7]pentadecane-5,14-dione
CID 5462436
6-methyl-3-methylidene-6-(4-oxopentyl)-4,5,7,7a-tetrahydro-3aH-1-benzofuran-2-one
CID 85264591
(3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one
CID 10038682

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,5aS,8S,8aS,9aS)-8-hydroxy-8a-(hydroxymethyl)-5-methyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one?
The IUPAC name of (3aR,5S,5aS,8S,8aS,9aS)-8-hydroxy-8a-(hydroxymethyl)-5-methyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one (CID 50987474) is (3aR,5S,5aS,8S,8aS,9aS)-8-hydroxy-8a-(hydroxymethyl)-5-methyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one.
What is the SMILES notation for (3aR,5S,5aS,8S,8aS,9aS)-8-hydroxy-8a-(hydroxymethyl)-5-methyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one?
The canonical SMILES for (3aR,5S,5aS,8S,8aS,9aS)-8-hydroxy-8a-(hydroxymethyl)-5-methyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one is C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC[C@H](O)[C@@]3(CO)C[C@@H]12.
What is the InChIKey of (3aR,5S,5aS,8S,8aS,9aS)-8-hydroxy-8a-(hydroxymethyl)-5-methyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one?
The InChIKey is MRKDDZNWFZRYRN-FYRJOLOESA-N. The full InChI is InChI=1S/C15H22O4/c1-8-5-12-10(9(2)14(18)19-12)6-15(7-16)11(8)3-4-13(15)17/h8,10-13,16-17H,2-7H2,1H3/t8-,10-,11-,12+,13-,15+/m0/s1.
What are the key properties of (3aR,5S,5aS,8S,8aS,9aS)-8-hydroxy-8a-(hydroxymethyl)-5-methyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one?
(3aR,5S,5aS,8S,8aS,9aS)-8-hydroxy-8a-(hydroxymethyl)-5-methyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one has a molecular weight of 266.34 g/mol, XLogP of 1.26, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,5aS,8S,8aS,9aS)-8-hydroxy-8a-(hydroxymethyl)-5-methyl-1-methylidene-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-2-one is sourced from PubChem (CID 50987474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).