(1S,4S,7S,10R,13R,14S)-13,14-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione

C15H18O6 — CID 10880920

IUPAC(1S,4S,7S,10R,13R,14S)-13,14-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione
SMILESCC1=C[C@@H]2OC(=O)[C@@]3(C(=O)C[C@@H]4[C@@H](O)[C@]13OC4(C)C)[C@@H]2O
InChIInChI=1S/C15H18O6/c1-6-4-8-11(18)14(12(19)20-8)9(16)5-7-10(17)15(6,14)21-13(7,2)3/h4,7-8,10-11,17-18H,5H2,1-3H3/t7-,8+,10-,11-,14-,15-/m1/s1
InChIKeyPFIAEVGJGXQPRE-GWORHLKISA-N
MW294.30 g/mol
LogP-0.28
Rot. Bonds

About (1S,4S,7S,10R,13R,14S)-13,14-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione

(1S,4S,7S,10R,13R,14S)-13,14-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione (PubChem CID 10880920) has the molecular formula C15H18O6 and a molecular weight of 294.30 g/mol. Its IUPAC name is (1S,4S,7S,10R,13R,14S)-13,14-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione.

Molecular Properties

Compound Name(1S,4S,7S,10R,13R,14S)-13,14-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione
PubChem CID10880920
Molecular FormulaC15H18O6
Molecular Weight294.30 g/mol
Exact Mass294.11
IUPAC Name(1S,4S,7S,10R,13R,14S)-13,14-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione
SMILESCC1=C[C@@H]2OC(=O)[C@@]3(C(=O)C[C@@H]4[C@@H](O)[C@]13OC4(C)C)[C@@H]2O
InChIInChI=1S/C15H18O6/c1-6-4-8-11(18)14(12(19)20-8)9(16)5-7-10(17)15(6,14)21-13(7,2)3/h4,7-8,10-11,17-18H,5H2,1-3H3/t7-,8+,10-,11-,14-,15-/m1/s1
InChIKeyPFIAEVGJGXQPRE-GWORHLKISA-N
XLogP-0.28
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4S,7S,10R,13R,14S)-13,14-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,7S,10R,13R,14S)-13,14-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione?
The IUPAC name of (1S,4S,7S,10R,13R,14S)-13,14-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione (CID 10880920) is (1S,4S,7S,10R,13R,14S)-13,14-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione.
What is the SMILES notation for (1S,4S,7S,10R,13R,14S)-13,14-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione?
The canonical SMILES for (1S,4S,7S,10R,13R,14S)-13,14-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione is CC1=C[C@@H]2OC(=O)[C@@]3(C(=O)C[C@@H]4[C@@H](O)[C@]13OC4(C)C)[C@@H]2O.
What is the InChIKey of (1S,4S,7S,10R,13R,14S)-13,14-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione?
The InChIKey is PFIAEVGJGXQPRE-GWORHLKISA-N. The full InChI is InChI=1S/C15H18O6/c1-6-4-8-11(18)14(12(19)20-8)9(16)5-7-10(17)15(6,14)21-13(7,2)3/h4,7-8,10-11,17-18H,5H2,1-3H3/t7-,8+,10-,11-,14-,15-/m1/s1.
What are the key properties of (1S,4S,7S,10R,13R,14S)-13,14-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione?
(1S,4S,7S,10R,13R,14S)-13,14-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione has a molecular weight of 294.30 g/mol, XLogP of -0.28, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,7S,10R,13R,14S)-13,14-dihydroxy-2,11,11-trimethyl-5,12-dioxatetracyclo[8.2.1.14,7.01,7]tetradec-2-ene-6,8-dione is sourced from PubChem (CID 10880920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).