(1R,9S)-7-hydroxy-2,3,5,9-tetramethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one

C14H18O4 — CID 57010753

IUPAC(1R,9S)-7-hydroxy-2,3,5,9-tetramethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one
SMILESCC1=C(C)[C@]23OC[C@](C)(CC(O)C2=C(C)C1=O)O3
InChIInChI=1S/C14H18O4/c1-7-9(3)14-11(8(2)12(7)16)10(15)5-13(4,18-14)6-17-14/h10,15H,5-6H2,1-4H3/t10?,13-,14+/m0/s1
InChIKeyMGSRQYOUZQNJCH-INPHSSGZSA-N
MW250.29 g/mol
LogP1.49
Rot. Bonds

About (1R,9S)-7-hydroxy-2,3,5,9-tetramethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one

(1R,9S)-7-hydroxy-2,3,5,9-tetramethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one (PubChem CID 57010753) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is (1R,9S)-7-hydroxy-2,3,5,9-tetramethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one.

Molecular Properties

Compound Name(1R,9S)-7-hydroxy-2,3,5,9-tetramethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one
PubChem CID57010753
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name(1R,9S)-7-hydroxy-2,3,5,9-tetramethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one
SMILESCC1=C(C)[C@]23OC[C@](C)(CC(O)C2=C(C)C1=O)O3
InChIInChI=1S/C14H18O4/c1-7-9(3)14-11(8(2)12(7)16)10(15)5-13(4,18-14)6-17-14/h10,15H,5-6H2,1-4H3/t10?,13-,14+/m0/s1
InChIKeyMGSRQYOUZQNJCH-INPHSSGZSA-N
XLogP1.49
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,9S)-7-hydroxy-2,3,5,9-tetramethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one?
The IUPAC name of (1R,9S)-7-hydroxy-2,3,5,9-tetramethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one (CID 57010753) is (1R,9S)-7-hydroxy-2,3,5,9-tetramethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one.
What is the SMILES notation for (1R,9S)-7-hydroxy-2,3,5,9-tetramethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one?
The canonical SMILES for (1R,9S)-7-hydroxy-2,3,5,9-tetramethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one is CC1=C(C)[C@]23OC[C@](C)(CC(O)C2=C(C)C1=O)O3.
What is the InChIKey of (1R,9S)-7-hydroxy-2,3,5,9-tetramethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one?
The InChIKey is MGSRQYOUZQNJCH-INPHSSGZSA-N. The full InChI is InChI=1S/C14H18O4/c1-7-9(3)14-11(8(2)12(7)16)10(15)5-13(4,18-14)6-17-14/h10,15H,5-6H2,1-4H3/t10?,13-,14+/m0/s1.
What are the key properties of (1R,9S)-7-hydroxy-2,3,5,9-tetramethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one?
(1R,9S)-7-hydroxy-2,3,5,9-tetramethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one has a molecular weight of 250.29 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,9S)-7-hydroxy-2,3,5,9-tetramethyl-11,12-dioxatricyclo[7.2.1.01,6]dodeca-2,5-dien-4-one is sourced from PubChem (CID 57010753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).