(1R,3R,5S,11S,14R)-14-hydroxy-3,8,12-trimethyl-2,6-dioxatetracyclo[9.3.0.01,3.05,9]tetradeca-8,12-dien-7-one

C15H18O4 — CID 11299991

IUPAC(1R,3R,5S,11S,14R)-14-hydroxy-3,8,12-trimethyl-2,6-dioxatetracyclo[9.3.0.01,3.05,9]tetradeca-8,12-dien-7-one
SMILESCC1=C[C@@H](O)[C@@]23O[C@]2(C)C[C@@H]2OC(=O)C(C)=C2C[C@@H]13
InChIInChI=1S/C15H18O4/c1-7-4-12(16)15-10(7)5-9-8(2)13(17)18-11(9)6-14(15,3)19-15/h4,10-12,16H,5-6H2,1-3H3/t10-,11-,12+,14+,15+/m0/s1
InChIKeyQKIQAUSGMKJYFS-CWFCOSEVSA-N
MW262.30 g/mol
LogP1.49
Rot. Bonds

About (1R,3R,5S,11S,14R)-14-hydroxy-3,8,12-trimethyl-2,6-dioxatetracyclo[9.3.0.01,3.05,9]tetradeca-8,12-dien-7-one

(1R,3R,5S,11S,14R)-14-hydroxy-3,8,12-trimethyl-2,6-dioxatetracyclo[9.3.0.01,3.05,9]tetradeca-8,12-dien-7-one (PubChem CID 11299991) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (1R,3R,5S,11S,14R)-14-hydroxy-3,8,12-trimethyl-2,6-dioxatetracyclo[9.3.0.01,3.05,9]tetradeca-8,12-dien-7-one.

Molecular Properties

Compound Name(1R,3R,5S,11S,14R)-14-hydroxy-3,8,12-trimethyl-2,6-dioxatetracyclo[9.3.0.01,3.05,9]tetradeca-8,12-dien-7-one
PubChem CID11299991
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(1R,3R,5S,11S,14R)-14-hydroxy-3,8,12-trimethyl-2,6-dioxatetracyclo[9.3.0.01,3.05,9]tetradeca-8,12-dien-7-one
SMILESCC1=C[C@@H](O)[C@@]23O[C@]2(C)C[C@@H]2OC(=O)C(C)=C2C[C@@H]13
InChIInChI=1S/C15H18O4/c1-7-4-12(16)15-10(7)5-9-8(2)13(17)18-11(9)6-14(15,3)19-15/h4,10-12,16H,5-6H2,1-3H3/t10-,11-,12+,14+,15+/m0/s1
InChIKeyQKIQAUSGMKJYFS-CWFCOSEVSA-N
XLogP1.49
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,5S,11S,14R)-14-hydroxy-3,8,12-trimethyl-2,6-dioxatetracyclo[9.3.0.01,3.05,9]tetradeca-8,12-dien-7-one?
The IUPAC name of (1R,3R,5S,11S,14R)-14-hydroxy-3,8,12-trimethyl-2,6-dioxatetracyclo[9.3.0.01,3.05,9]tetradeca-8,12-dien-7-one (CID 11299991) is (1R,3R,5S,11S,14R)-14-hydroxy-3,8,12-trimethyl-2,6-dioxatetracyclo[9.3.0.01,3.05,9]tetradeca-8,12-dien-7-one.
What is the SMILES notation for (1R,3R,5S,11S,14R)-14-hydroxy-3,8,12-trimethyl-2,6-dioxatetracyclo[9.3.0.01,3.05,9]tetradeca-8,12-dien-7-one?
The canonical SMILES for (1R,3R,5S,11S,14R)-14-hydroxy-3,8,12-trimethyl-2,6-dioxatetracyclo[9.3.0.01,3.05,9]tetradeca-8,12-dien-7-one is CC1=C[C@@H](O)[C@@]23O[C@]2(C)C[C@@H]2OC(=O)C(C)=C2C[C@@H]13.
What is the InChIKey of (1R,3R,5S,11S,14R)-14-hydroxy-3,8,12-trimethyl-2,6-dioxatetracyclo[9.3.0.01,3.05,9]tetradeca-8,12-dien-7-one?
The InChIKey is QKIQAUSGMKJYFS-CWFCOSEVSA-N. The full InChI is InChI=1S/C15H18O4/c1-7-4-12(16)15-10(7)5-9-8(2)13(17)18-11(9)6-14(15,3)19-15/h4,10-12,16H,5-6H2,1-3H3/t10-,11-,12+,14+,15+/m0/s1.
What are the key properties of (1R,3R,5S,11S,14R)-14-hydroxy-3,8,12-trimethyl-2,6-dioxatetracyclo[9.3.0.01,3.05,9]tetradeca-8,12-dien-7-one?
(1R,3R,5S,11S,14R)-14-hydroxy-3,8,12-trimethyl-2,6-dioxatetracyclo[9.3.0.01,3.05,9]tetradeca-8,12-dien-7-one has a molecular weight of 262.30 g/mol, XLogP of 1.49, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,5S,11S,14R)-14-hydroxy-3,8,12-trimethyl-2,6-dioxatetracyclo[9.3.0.01,3.05,9]tetradeca-8,12-dien-7-one is sourced from PubChem (CID 11299991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).