(3aS,5R,5aS,6R,8aR,9S,9aS)-9-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione

C16H22O5 — CID 54671716

IUPAC(3aS,5R,5aS,6R,8aR,9S,9aS)-9-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
SMILESC=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@H](OC)CC(=O)[C@@]3(C)[C@@H](O)[C@H]12
InChIInChI=1S/C16H22O5/c1-7-5-9-12(8(2)15(19)21-9)14(18)16(3)11(17)6-10(20-4)13(7)16/h7,9-10,12-14,18H,2,5-6H2,1,3-4H3/t7-,9+,10-,12-,13-,14+,16-/m1/s1
InChIKeyFAIKGOKPMORPNZ-HFOVEJHBSA-N
MW294.35 g/mol
LogP1.10
Rot. Bonds1

About (3aS,5R,5aS,6R,8aR,9S,9aS)-9-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione

(3aS,5R,5aS,6R,8aR,9S,9aS)-9-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione (PubChem CID 54671716) has the molecular formula C16H22O5 and a molecular weight of 294.35 g/mol. Its IUPAC name is (3aS,5R,5aS,6R,8aR,9S,9aS)-9-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione.

Molecular Properties

Compound Name(3aS,5R,5aS,6R,8aR,9S,9aS)-9-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
PubChem CID54671716
Molecular FormulaC16H22O5
Molecular Weight294.35 g/mol
Exact Mass294.15
IUPAC Name(3aS,5R,5aS,6R,8aR,9S,9aS)-9-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione
SMILESC=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@H](OC)CC(=O)[C@@]3(C)[C@@H](O)[C@H]12
InChIInChI=1S/C16H22O5/c1-7-5-9-12(8(2)15(19)21-9)14(18)16(3)11(17)6-10(20-4)13(7)16/h7,9-10,12-14,18H,2,5-6H2,1,3-4H3/t7-,9+,10-,12-,13-,14+,16-/m1/s1
InChIKeyFAIKGOKPMORPNZ-HFOVEJHBSA-N
XLogP1.10
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aS,5R,5aS,6R,8aR,9S,9aS)-9-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,5aS,6R,8aR,9S,9aS)-9-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione?
The IUPAC name of (3aS,5R,5aS,6R,8aR,9S,9aS)-9-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione (CID 54671716) is (3aS,5R,5aS,6R,8aR,9S,9aS)-9-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione.
What is the SMILES notation for (3aS,5R,5aS,6R,8aR,9S,9aS)-9-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione?
The canonical SMILES for (3aS,5R,5aS,6R,8aR,9S,9aS)-9-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione is C=C1C(=O)O[C@H]2C[C@@H](C)[C@@H]3[C@H](OC)CC(=O)[C@@]3(C)[C@@H](O)[C@H]12.
What is the InChIKey of (3aS,5R,5aS,6R,8aR,9S,9aS)-9-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione?
The InChIKey is FAIKGOKPMORPNZ-HFOVEJHBSA-N. The full InChI is InChI=1S/C16H22O5/c1-7-5-9-12(8(2)15(19)21-9)14(18)16(3)11(17)6-10(20-4)13(7)16/h7,9-10,12-14,18H,2,5-6H2,1,3-4H3/t7-,9+,10-,12-,13-,14+,16-/m1/s1.
What are the key properties of (3aS,5R,5aS,6R,8aR,9S,9aS)-9-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione?
(3aS,5R,5aS,6R,8aR,9S,9aS)-9-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione has a molecular weight of 294.35 g/mol, XLogP of 1.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,5aS,6R,8aR,9S,9aS)-9-hydroxy-6-methoxy-5,8a-dimethyl-1-methylidene-3a,4,5,5a,6,7,9,9a-octahydroazuleno[6,7-b]furan-2,8-dione is sourced from PubChem (CID 54671716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).