(1S,3R,9R,10S,13R)-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one

C16H22O4 — CID 11288945

IUPAC(1S,3R,9R,10S,13R)-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one
SMILESCO[C@@]12C[C@@]34O[C@@H]3CC[C@H](C)[C@@]4(C)CC1=C(C)C(=O)O2
InChIInChI=1S/C16H22O4/c1-9-5-6-12-15(19-12)8-16(18-4)11(7-14(9,15)3)10(2)13(17)20-16/h9,12H,5-8H2,1-4H3/t9-,12+,14+,15+,16+/m0/s1
InChIKeyHKAIYTYUJIXIHQ-HMZGLDLJSA-N
MW278.35 g/mol
LogP2.57
Rot. Bonds1

About (1S,3R,9R,10S,13R)-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one

(1S,3R,9R,10S,13R)-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one (PubChem CID 11288945) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is (1S,3R,9R,10S,13R)-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one.

Molecular Properties

Compound Name(1S,3R,9R,10S,13R)-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one
PubChem CID11288945
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name(1S,3R,9R,10S,13R)-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one
SMILESCO[C@@]12C[C@@]34O[C@@H]3CC[C@H](C)[C@@]4(C)CC1=C(C)C(=O)O2
InChIInChI=1S/C16H22O4/c1-9-5-6-12-15(19-12)8-16(18-4)11(7-14(9,15)3)10(2)13(17)20-16/h9,12H,5-8H2,1-4H3/t9-,12+,14+,15+,16+/m0/s1
InChIKeyHKAIYTYUJIXIHQ-HMZGLDLJSA-N
XLogP2.57
TPSA48.06 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 ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,3R,9R,10S,13R)-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,9R,10S,13R)-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one?
The IUPAC name of (1S,3R,9R,10S,13R)-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one (CID 11288945) is (1S,3R,9R,10S,13R)-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one.
What is the SMILES notation for (1S,3R,9R,10S,13R)-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one?
The canonical SMILES for (1S,3R,9R,10S,13R)-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one is CO[C@@]12C[C@@]34O[C@@H]3CC[C@H](C)[C@@]4(C)CC1=C(C)C(=O)O2.
What is the InChIKey of (1S,3R,9R,10S,13R)-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one?
The InChIKey is HKAIYTYUJIXIHQ-HMZGLDLJSA-N. The full InChI is InChI=1S/C16H22O4/c1-9-5-6-12-15(19-12)8-16(18-4)11(7-14(9,15)3)10(2)13(17)20-16/h9,12H,5-8H2,1-4H3/t9-,12+,14+,15+,16+/m0/s1.
What are the key properties of (1S,3R,9R,10S,13R)-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one?
(1S,3R,9R,10S,13R)-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one has a molecular weight of 278.35 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,9R,10S,13R)-3-methoxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one is sourced from PubChem (CID 11288945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).