(3aR,4S,6S,6aS,9aR,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,7-dione

C15H18O5 — CID 102090445

IUPAC(3aR,4S,6S,6aS,9aR,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,7-dione
SMILESC=C1C(=O)O[C@@H]2[C@H]3C(CO)=CC(=O)[C@H]3[C@@H](C)C[C@H](O)[C@@H]12
InChIInChI=1S/C15H18O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,6,9,11-14,16-17H,2-3,5H2,1H3/t6-,9-,11+,12+,13-,14-/m0/s1
InChIKeyXKPOMVOGRZAUNQ-HVFVZBQDSA-N
MW278.30 g/mol
LogP0.22
Rot. Bonds1

About (3aR,4S,6S,6aS,9aR,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,7-dione

(3aR,4S,6S,6aS,9aR,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,7-dione (PubChem CID 102090445) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (3aR,4S,6S,6aS,9aR,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,7-dione.

Molecular Properties

Compound Name(3aR,4S,6S,6aS,9aR,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,7-dione
PubChem CID102090445
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(3aR,4S,6S,6aS,9aR,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,7-dione
SMILESC=C1C(=O)O[C@@H]2[C@H]3C(CO)=CC(=O)[C@H]3[C@@H](C)C[C@H](O)[C@@H]12
InChIInChI=1S/C15H18O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,6,9,11-14,16-17H,2-3,5H2,1H3/t6-,9-,11+,12+,13-,14-/m0/s1
InChIKeyXKPOMVOGRZAUNQ-HVFVZBQDSA-N
XLogP0.22
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6,9-dimethyl-3-methylidene-2,7-dioxo-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl) acetate
CID 155908206
(3aS,4R,6aR,8S,9aR,9bS)-4,8-dihydroxy-3,6,9-trimethylidene-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 162996216
(4aS,5S,7S,7aR)-5-hydroxy-7-methyl-4-methylidene-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-3-one
CID 101158544
(3aR,4S,9aR,9bR)-4-hydroxy-6,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-azuleno[4,5-b]furan-2,7-dione
CID 162859899
(3aR,4R,9aS,9bR)-4-hydroxy-6-methyl-3-methylidene-2,7-dioxo-4,5,8,9,9a,9b-hexahydro-3aH-azuleno[8,7-b]furan-9-carbaldehyde
CID 123384778
(3aS,8aS,9R,9aS)-9-hydroxy-8-(hydroxymethyl)-5-methyl-1-methylidene-4,8a,9,9a-tetrahydro-3aH-azuleno[6,5-b]furan-2,6-dione
CID 101122885
(3aS,4R,7Z,9R,10R,11aR)-9-ethyl-4-hydroxy-10-methyl-3-methylidene-4,5,9,10,11,11a-hexahydro-3aH-cyclodeca[b]furan-2,6-dione
CID 139454821
(3aS,5R,5aR,8aR,9R,9aS)-9-hydroxy-5-methyl-1-methylidene-4,5,5a,8a,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-2,8-dione
CID 163103080
(3aR,4S,6aR,8S,9aR,9bR)-4-hydroxy-3,6,9-trimethylidene-8-[(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-2-one
CID 162988502
(3aS,4R,6Z,9Z,11aS)-4-hydroxy-6,10-dimethyl-3-methylidene-3a,4,5,8,11,11a-hexahydrocyclodeca[b]furan-2-one
CID 162789984
(3aR,4S,5aR,9R,9aS,9bS)-4,9-dihydroxy-5a,9-dimethyl-3-methylidene-4,5,9a,9b-tetrahydro-3aH-benzo[g][1]benzofuran-2,6-dione
CID 162884076
(3aS,4R,6R,6aR)-6-ethyl-4-hydroxy-3-methylidene-3a,4,6,6a-tetrahydrofuro[3,4-b]furan-2-one
CID 11480859

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6S,6aS,9aR,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,7-dione?
The IUPAC name of (3aR,4S,6S,6aS,9aR,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,7-dione (CID 102090445) is (3aR,4S,6S,6aS,9aR,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,7-dione.
What is the SMILES notation for (3aR,4S,6S,6aS,9aR,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,7-dione?
The canonical SMILES for (3aR,4S,6S,6aS,9aR,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,7-dione is C=C1C(=O)O[C@@H]2[C@H]3C(CO)=CC(=O)[C@H]3[C@@H](C)C[C@H](O)[C@@H]12.
What is the InChIKey of (3aR,4S,6S,6aS,9aR,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,7-dione?
The InChIKey is XKPOMVOGRZAUNQ-HVFVZBQDSA-N. The full InChI is InChI=1S/C15H18O5/c1-6-3-9(17)12-7(2)15(19)20-14(12)13-8(5-16)4-10(18)11(6)13/h4,6,9,11-14,16-17H,2-3,5H2,1H3/t6-,9-,11+,12+,13-,14-/m0/s1.
What are the key properties of (3aR,4S,6S,6aS,9aR,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,7-dione?
(3aR,4S,6S,6aS,9aR,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,7-dione has a molecular weight of 278.30 g/mol, XLogP of 0.22, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6S,6aS,9aR,9bR)-4-hydroxy-9-(hydroxymethyl)-6-methyl-3-methylidene-4,5,6,6a,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-2,7-dione is sourced from PubChem (CID 102090445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).