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

C15H20O4 — CID 11184636

IUPAC(1S,3R,9R,10S,13R)-3-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one
SMILESCC1=C2C[C@]3(C)[C@@H](C)CC[C@H]4O[C@]43C[C@@]2(O)OC1=O
InChIInChI=1S/C15H20O4/c1-8-4-5-11-14(18-11)7-15(17)10(6-13(8,14)3)9(2)12(16)19-15/h8,11,17H,4-7H2,1-3H3/t8-,11+,13+,14+,15+/m0/s1
InChIKeyNSNPFQLBEDNILE-ZZVMUTNWSA-N
MW264.32 g/mol
LogP1.92
Rot. Bonds

About (1S,3R,9R,10S,13R)-3-hydroxy-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-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one (PubChem CID 11184636) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1S,3R,9R,10S,13R)-3-hydroxy-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-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one
PubChem CID11184636
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(1S,3R,9R,10S,13R)-3-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one
SMILESCC1=C2C[C@]3(C)[C@@H](C)CC[C@H]4O[C@]43C[C@@]2(O)OC1=O
InChIInChI=1S/C15H20O4/c1-8-4-5-11-14(18-11)7-15(17)10(6-13(8,14)3)9(2)12(16)19-15/h8,11,17H,4-7H2,1-3H3/t8-,11+,13+,14+,15+/m0/s1
InChIKeyNSNPFQLBEDNILE-ZZVMUTNWSA-N
XLogP1.92
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,3R,9R,10S,13R)-3-hydroxy-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-hydroxy-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-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one (CID 11184636) is (1S,3R,9R,10S,13R)-3-hydroxy-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-hydroxy-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-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one is CC1=C2C[C@]3(C)[C@@H](C)CC[C@H]4O[C@]43C[C@@]2(O)OC1=O.
What is the InChIKey of (1S,3R,9R,10S,13R)-3-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one?
The InChIKey is NSNPFQLBEDNILE-ZZVMUTNWSA-N. The full InChI is InChI=1S/C15H20O4/c1-8-4-5-11-14(18-11)7-15(17)10(6-13(8,14)3)9(2)12(16)19-15/h8,11,17H,4-7H2,1-3H3/t8-,11+,13+,14+,15+/m0/s1.
What are the key properties of (1S,3R,9R,10S,13R)-3-hydroxy-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-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one has a molecular weight of 264.32 g/mol, XLogP of 1.92, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,9R,10S,13R)-3-hydroxy-6,9,10-trimethyl-4,14-dioxatetracyclo[7.5.0.01,13.03,7]tetradec-6-en-5-one is sourced from PubChem (CID 11184636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).