(4S,8S)-10-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),9-triene-6,11-dione

C15H16O4 — CID 139072119

IUPAC(4S,8S)-10-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),9-triene-6,11-dione
SMILESCC1=C2OC[C@@H](C)C3=C2C(=C(O)C1=O)[C@@H](C)CC3=O
InChIInChI=1S/C15H16O4/c1-6-4-9(16)10-7(2)5-19-15-8(3)13(17)14(18)11(6)12(10)15/h6-7,18H,4-5H2,1-3H3/t6-,7+/m0/s1
InChIKeyAKDXIPQJXIUTOK-NKWVEPMBSA-N
MW260.29 g/mol
LogP2.23
Rot. Bonds

About (4S,8S)-10-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),9-triene-6,11-dione

(4S,8S)-10-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),9-triene-6,11-dione (PubChem CID 139072119) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is (4S,8S)-10-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),9-triene-6,11-dione.

Molecular Properties

Compound Name(4S,8S)-10-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),9-triene-6,11-dione
PubChem CID139072119
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name(4S,8S)-10-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),9-triene-6,11-dione
SMILESCC1=C2OC[C@@H](C)C3=C2C(=C(O)C1=O)[C@@H](C)CC3=O
InChIInChI=1S/C15H16O4/c1-6-4-9(16)10-7(2)5-19-15-8(3)13(17)14(18)11(6)12(10)15/h6-7,18H,4-5H2,1-3H3/t6-,7+/m0/s1
InChIKeyAKDXIPQJXIUTOK-NKWVEPMBSA-N
XLogP2.23
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S,8S)-10-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),9-triene-6,11-dione?
The IUPAC name of (4S,8S)-10-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),9-triene-6,11-dione (CID 139072119) is (4S,8S)-10-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),9-triene-6,11-dione.
What is the SMILES notation for (4S,8S)-10-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),9-triene-6,11-dione?
The canonical SMILES for (4S,8S)-10-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),9-triene-6,11-dione is CC1=C2OC[C@@H](C)C3=C2C(=C(O)C1=O)[C@@H](C)CC3=O.
What is the InChIKey of (4S,8S)-10-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),9-triene-6,11-dione?
The InChIKey is AKDXIPQJXIUTOK-NKWVEPMBSA-N. The full InChI is InChI=1S/C15H16O4/c1-6-4-9(16)10-7(2)5-19-15-8(3)13(17)14(18)11(6)12(10)15/h6-7,18H,4-5H2,1-3H3/t6-,7+/m0/s1.
What are the key properties of (4S,8S)-10-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),9-triene-6,11-dione?
(4S,8S)-10-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),9-triene-6,11-dione has a molecular weight of 260.29 g/mol, XLogP of 2.23, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S)-10-hydroxy-4,8,12-trimethyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),9-triene-6,11-dione is sourced from PubChem (CID 139072119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).