(6S,8S,9E,11aS)-8-methoxy-3,6,10-trimethyl-5,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,4-dione

C16H22O4 — CID 24882167

IUPAC(6S,8S,9E,11aS)-8-methoxy-3,6,10-trimethyl-5,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,4-dione
SMILESCO[C@@H]1/C=C(\C)C[C@@H]2OC(=O)C(C)=C2C(=O)C[C@@H](C)C1
InChIInChI=1S/C16H22O4/c1-9-5-12(19-4)6-10(2)8-14-15(13(17)7-9)11(3)16(18)20-14/h6,9,12,14H,5,7-8H2,1-4H3/b10-6+/t9-,12-,14-/m0/s1
InChIKeyZCTBPMFXNAWMSW-FCCWEZMDSA-N
MW278.35 g/mol
LogP2.58
Rot. Bonds1

About (6S,8S,9E,11aS)-8-methoxy-3,6,10-trimethyl-5,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,4-dione

(6S,8S,9E,11aS)-8-methoxy-3,6,10-trimethyl-5,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,4-dione (PubChem CID 24882167) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (6S,8S,9E,11aS)-8-methoxy-3,6,10-trimethyl-5,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,4-dione.

Molecular Properties

Compound Name(6S,8S,9E,11aS)-8-methoxy-3,6,10-trimethyl-5,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,4-dione
PubChem CID24882167
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(6S,8S,9E,11aS)-8-methoxy-3,6,10-trimethyl-5,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,4-dione
SMILESCO[C@@H]1/C=C(\C)C[C@@H]2OC(=O)C(C)=C2C(=O)C[C@@H](C)C1
InChIInChI=1S/C16H22O4/c1-9-5-12(19-4)6-10(2)8-14-15(13(17)7-9)11(3)16(18)20-14/h6,9,12,14H,5,7-8H2,1-4H3/b10-6+/t9-,12-,14-/m0/s1
InChIKeyZCTBPMFXNAWMSW-FCCWEZMDSA-N
XLogP2.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6S,8S,9E,11aS)-8-methoxy-3,6,10-trimethyl-5,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,4-dione with MolForge

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Related Compounds

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Neotussilagolactone
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CID 24970922
Eunicea sesquiterpenoid 7
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Inuchinenolide A
CID 46906384
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[(2R,4R,9R,13R)-5,5,9-trimethyl-14-methylidene-8,10,15-trioxo-2-tricyclo[11.2.1.04,9]hexadec-1(16)-enyl] acetate
CID 166627003
(9E)-3,6,10-trimethyl-4,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,5-dione
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Isoepoxylophodione
CID 16099477

Frequently Asked Questions

What is the IUPAC name of (6S,8S,9E,11aS)-8-methoxy-3,6,10-trimethyl-5,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,4-dione?
The IUPAC name of (6S,8S,9E,11aS)-8-methoxy-3,6,10-trimethyl-5,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,4-dione (CID 24882167) is (6S,8S,9E,11aS)-8-methoxy-3,6,10-trimethyl-5,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,4-dione.
What is the SMILES notation for (6S,8S,9E,11aS)-8-methoxy-3,6,10-trimethyl-5,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,4-dione?
The canonical SMILES for (6S,8S,9E,11aS)-8-methoxy-3,6,10-trimethyl-5,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,4-dione is CO[C@@H]1/C=C(\C)C[C@@H]2OC(=O)C(C)=C2C(=O)C[C@@H](C)C1.
What is the InChIKey of (6S,8S,9E,11aS)-8-methoxy-3,6,10-trimethyl-5,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,4-dione?
The InChIKey is ZCTBPMFXNAWMSW-FCCWEZMDSA-N. The full InChI is InChI=1S/C16H22O4/c1-9-5-12(19-4)6-10(2)8-14-15(13(17)7-9)11(3)16(18)20-14/h6,9,12,14H,5,7-8H2,1-4H3/b10-6+/t9-,12-,14-/m0/s1.
What are the key properties of (6S,8S,9E,11aS)-8-methoxy-3,6,10-trimethyl-5,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,4-dione?
(6S,8S,9E,11aS)-8-methoxy-3,6,10-trimethyl-5,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,4-dione has a molecular weight of 278.35 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8S,9E,11aS)-8-methoxy-3,6,10-trimethyl-5,6,7,8,11,11a-hexahydrocyclodeca[b]furan-2,4-dione is sourced from PubChem (CID 24882167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).