(1S,2S,6S,7R,8S)-7-hydroxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione

C15H18O5 — CID 11311976

IUPAC(1S,2S,6S,7R,8S)-7-hydroxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione
SMILESCC1=CC[C@@]23OC(=O)C[C@@]12[C@@H](O)[C@@]1(C)C(=O)OC[C@@]31C
InChIInChI=1S/C15H18O5/c1-8-4-5-15-12(2)7-19-11(18)13(12,3)10(17)14(8,15)6-9(16)20-15/h4,10,17H,5-7H2,1-3H3/t10-,12+,13-,14-,15-/m0/s1
InChIKeyJFQAACWUUTUVCN-KLLKFSIISA-N
MW278.30 g/mol
LogP0.95
Rot. Bonds

About (1S,2S,6S,7R,8S)-7-hydroxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione

(1S,2S,6S,7R,8S)-7-hydroxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione (PubChem CID 11311976) has the molecular formula C15H18O5 and a molecular weight of 278.30 g/mol. Its IUPAC name is (1S,2S,6S,7R,8S)-7-hydroxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione.

Molecular Properties

Compound Name(1S,2S,6S,7R,8S)-7-hydroxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione
PubChem CID11311976
Molecular FormulaC15H18O5
Molecular Weight278.30 g/mol
Exact Mass278.12
IUPAC Name(1S,2S,6S,7R,8S)-7-hydroxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione
SMILESCC1=CC[C@@]23OC(=O)C[C@@]12[C@@H](O)[C@@]1(C)C(=O)OC[C@@]31C
InChIInChI=1S/C15H18O5/c1-8-4-5-15-12(2)7-19-11(18)13(12,3)10(17)14(8,15)6-9(16)20-15/h4,10,17H,5-7H2,1-3H3/t10-,12+,13-,14-,15-/m0/s1
InChIKeyJFQAACWUUTUVCN-KLLKFSIISA-N
XLogP0.95
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,6S,7R,8S)-7-hydroxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R,8S)-7-hydroxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione?
The IUPAC name of (1S,2S,6S,7R,8S)-7-hydroxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione (CID 11311976) is (1S,2S,6S,7R,8S)-7-hydroxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione.
What is the SMILES notation for (1S,2S,6S,7R,8S)-7-hydroxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione?
The canonical SMILES for (1S,2S,6S,7R,8S)-7-hydroxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione is CC1=CC[C@@]23OC(=O)C[C@@]12[C@@H](O)[C@@]1(C)C(=O)OC[C@@]31C.
What is the InChIKey of (1S,2S,6S,7R,8S)-7-hydroxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione?
The InChIKey is JFQAACWUUTUVCN-KLLKFSIISA-N. The full InChI is InChI=1S/C15H18O5/c1-8-4-5-15-12(2)7-19-11(18)13(12,3)10(17)14(8,15)6-9(16)20-15/h4,10,17H,5-7H2,1-3H3/t10-,12+,13-,14-,15-/m0/s1.
What are the key properties of (1S,2S,6S,7R,8S)-7-hydroxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione?
(1S,2S,6S,7R,8S)-7-hydroxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione has a molecular weight of 278.30 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R,8S)-7-hydroxy-2,6,14-trimethyl-4,11-dioxatetracyclo[6.3.3.01,8.02,6]tetradec-13-ene-5,10-dione is sourced from PubChem (CID 11311976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).