(4S,6S)-4-hydroxy-4,8,8-trimethyl-9-oxabicyclo[4.2.1]non-1-en-3-one

C11H16O3 — CID 72725033

IUPAC(4S,6S)-4-hydroxy-4,8,8-trimethyl-9-oxabicyclo[4.2.1]non-1-en-3-one
SMILESCC1(C)C[C@H]2C[C@](C)(O)C(=O)C=C1O2
InChIInChI=1S/C11H16O3/c1-10(2)5-7-6-11(3,13)8(12)4-9(10)14-7/h4,7,13H,5-6H2,1-3H3/t7-,11-/m0/s1
InChIKeyVMQAMBIFNUSHAN-CPCISQLKSA-N
MW196.25 g/mol
LogP1.41
Rot. Bonds

About (4S,6S)-4-hydroxy-4,8,8-trimethyl-9-oxabicyclo[4.2.1]non-1-en-3-one

(4S,6S)-4-hydroxy-4,8,8-trimethyl-9-oxabicyclo[4.2.1]non-1-en-3-one (PubChem CID 72725033) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is (4S,6S)-4-hydroxy-4,8,8-trimethyl-9-oxabicyclo[4.2.1]non-1-en-3-one.

Molecular Properties

Compound Name(4S,6S)-4-hydroxy-4,8,8-trimethyl-9-oxabicyclo[4.2.1]non-1-en-3-one
PubChem CID72725033
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name(4S,6S)-4-hydroxy-4,8,8-trimethyl-9-oxabicyclo[4.2.1]non-1-en-3-one
SMILESCC1(C)C[C@H]2C[C@](C)(O)C(=O)C=C1O2
InChIInChI=1S/C11H16O3/c1-10(2)5-7-6-11(3,13)8(12)4-9(10)14-7/h4,7,13H,5-6H2,1-3H3/t7-,11-/m0/s1
InChIKeyVMQAMBIFNUSHAN-CPCISQLKSA-N
XLogP1.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-hydroxy-4,8,8-trimethyl-9-oxabicyclo[4.2.1]non-1-en-3-one?
The IUPAC name of (4S,6S)-4-hydroxy-4,8,8-trimethyl-9-oxabicyclo[4.2.1]non-1-en-3-one (CID 72725033) is (4S,6S)-4-hydroxy-4,8,8-trimethyl-9-oxabicyclo[4.2.1]non-1-en-3-one.
What is the SMILES notation for (4S,6S)-4-hydroxy-4,8,8-trimethyl-9-oxabicyclo[4.2.1]non-1-en-3-one?
The canonical SMILES for (4S,6S)-4-hydroxy-4,8,8-trimethyl-9-oxabicyclo[4.2.1]non-1-en-3-one is CC1(C)C[C@H]2C[C@](C)(O)C(=O)C=C1O2.
What is the InChIKey of (4S,6S)-4-hydroxy-4,8,8-trimethyl-9-oxabicyclo[4.2.1]non-1-en-3-one?
The InChIKey is VMQAMBIFNUSHAN-CPCISQLKSA-N. The full InChI is InChI=1S/C11H16O3/c1-10(2)5-7-6-11(3,13)8(12)4-9(10)14-7/h4,7,13H,5-6H2,1-3H3/t7-,11-/m0/s1.
What are the key properties of (4S,6S)-4-hydroxy-4,8,8-trimethyl-9-oxabicyclo[4.2.1]non-1-en-3-one?
(4S,6S)-4-hydroxy-4,8,8-trimethyl-9-oxabicyclo[4.2.1]non-1-en-3-one has a molecular weight of 196.25 g/mol, XLogP of 1.41, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-hydroxy-4,8,8-trimethyl-9-oxabicyclo[4.2.1]non-1-en-3-one is sourced from PubChem (CID 72725033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).