(3S,7R,8E,10R,12R)-10-hydroxy-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),8-diene-5,14-dione

C15H16O5 — CID 162663272

IUPAC(3S,7R,8E,10R,12R)-10-hydroxy-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),8-diene-5,14-dione
SMILESC=C1C(=O)O[C@H]2CC3=C[C@@H](C[C@@](C)(O)/C=C/[C@H]12)OC3=O
InChIInChI=1S/C15H16O5/c1-8-11-3-4-15(2,18)7-10-5-9(14(17)19-10)6-12(11)20-13(8)16/h3-5,10-12,18H,1,6-7H2,2H3/b4-3+/t10-,11+,12-,15-/m0/s1
InChIKeyDIOKUCNWNFHLAB-NRGWLUSISA-N
MW276.29 g/mol
LogP1.04
Rot. Bonds

About (3S,7R,8E,10R,12R)-10-hydroxy-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),8-diene-5,14-dione

(3S,7R,8E,10R,12R)-10-hydroxy-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),8-diene-5,14-dione (PubChem CID 162663272) has the molecular formula C15H16O5 and a molecular weight of 276.29 g/mol. Its IUPAC name is (3S,7R,8E,10R,12R)-10-hydroxy-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),8-diene-5,14-dione.

Molecular Properties

Compound Name(3S,7R,8E,10R,12R)-10-hydroxy-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),8-diene-5,14-dione
PubChem CID162663272
Molecular FormulaC15H16O5
Molecular Weight276.29 g/mol
Exact Mass276.10
IUPAC Name(3S,7R,8E,10R,12R)-10-hydroxy-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),8-diene-5,14-dione
SMILESC=C1C(=O)O[C@H]2CC3=C[C@@H](C[C@@](C)(O)/C=C/[C@H]12)OC3=O
InChIInChI=1S/C15H16O5/c1-8-11-3-4-15(2,18)7-10-5-9(14(17)19-10)6-12(11)20-13(8)16/h3-5,10-12,18H,1,6-7H2,2H3/b4-3+/t10-,11+,12-,15-/m0/s1
InChIKeyDIOKUCNWNFHLAB-NRGWLUSISA-N
XLogP1.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,8E,10R,12R)-10-hydroxy-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),8-diene-5,14-dione?
The IUPAC name of (3S,7R,8E,10R,12R)-10-hydroxy-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),8-diene-5,14-dione (CID 162663272) is (3S,7R,8E,10R,12R)-10-hydroxy-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),8-diene-5,14-dione.
What is the SMILES notation for (3S,7R,8E,10R,12R)-10-hydroxy-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),8-diene-5,14-dione?
The canonical SMILES for (3S,7R,8E,10R,12R)-10-hydroxy-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),8-diene-5,14-dione is C=C1C(=O)O[C@H]2CC3=C[C@@H](C[C@@](C)(O)/C=C/[C@H]12)OC3=O.
What is the InChIKey of (3S,7R,8E,10R,12R)-10-hydroxy-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),8-diene-5,14-dione?
The InChIKey is DIOKUCNWNFHLAB-NRGWLUSISA-N. The full InChI is InChI=1S/C15H16O5/c1-8-11-3-4-15(2,18)7-10-5-9(14(17)19-10)6-12(11)20-13(8)16/h3-5,10-12,18H,1,6-7H2,2H3/b4-3+/t10-,11+,12-,15-/m0/s1.
What are the key properties of (3S,7R,8E,10R,12R)-10-hydroxy-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),8-diene-5,14-dione?
(3S,7R,8E,10R,12R)-10-hydroxy-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),8-diene-5,14-dione has a molecular weight of 276.29 g/mol, XLogP of 1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8E,10R,12R)-10-hydroxy-10-methyl-6-methylidene-4,13-dioxatricyclo[10.2.1.03,7]pentadeca-1(15),8-diene-5,14-dione is sourced from PubChem (CID 162663272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).