(9S)-9-hydroxy-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one

C10H12O4 — CID 101012291

IUPAC(9S)-9-hydroxy-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESCC12OC(=O)C3C4CC(C(O1)[C@H]4O)C32
InChIInChI=1S/C10H12O4/c1-10-6-4-2-3(5(6)9(12)14-10)7(11)8(4)13-10/h3-8,11H,2H2,1H3/t3?,4?,5?,6?,7-,8?,10?/m0/s1
InChIKeyPQCGHRDZQLBYSM-IUDNEDLQSA-N
MW196.20 g/mol
LogP-0.10
Rot. Bonds

About (9S)-9-hydroxy-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one

(9S)-9-hydroxy-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one (PubChem CID 101012291) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (9S)-9-hydroxy-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one.

Molecular Properties

Compound Name(9S)-9-hydroxy-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one
PubChem CID101012291
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(9S)-9-hydroxy-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one
SMILESCC12OC(=O)C3C4CC(C(O1)[C@H]4O)C32
InChIInChI=1S/C10H12O4/c1-10-6-4-2-3(5(6)9(12)14-10)7(11)8(4)13-10/h3-8,11H,2H2,1H3/t3?,4?,5?,6?,7-,8?,10?/m0/s1
InChIKeyPQCGHRDZQLBYSM-IUDNEDLQSA-N
XLogP-0.10
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.20
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9S)-9-hydroxy-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The IUPAC name of (9S)-9-hydroxy-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one (CID 101012291) is (9S)-9-hydroxy-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one.
What is the SMILES notation for (9S)-9-hydroxy-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The canonical SMILES for (9S)-9-hydroxy-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one is CC12OC(=O)C3C4CC(C(O1)[C@H]4O)C32.
What is the InChIKey of (9S)-9-hydroxy-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
The InChIKey is PQCGHRDZQLBYSM-IUDNEDLQSA-N. The full InChI is InChI=1S/C10H12O4/c1-10-6-4-2-3(5(6)9(12)14-10)7(11)8(4)13-10/h3-8,11H,2H2,1H3/t3?,4?,5?,6?,7-,8?,10?/m0/s1.
What are the key properties of (9S)-9-hydroxy-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one?
(9S)-9-hydroxy-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one has a molecular weight of 196.20 g/mol, XLogP of -0.10, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-hydroxy-6-methyl-5,7-dioxatetracyclo[6.3.0.02,6.03,10]undecan-4-one is sourced from PubChem (CID 101012291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).