(1R,3S,4S,6S,7S)-4-hydroxy-3-methyl-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one

C10H12O4 — CID 46886736

IUPAC(1R,3S,4S,6S,7S)-4-hydroxy-3-methyl-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one
SMILESC=C1[C@H]2OC(=O)[C@H]3[C@@H]1C[C@H](O)[C@@]3(C)O2
InChIInChI=1S/C10H12O4/c1-4-5-3-6(11)10(2)7(5)8(12)13-9(4)14-10/h5-7,9,11H,1,3H2,2H3/t5-,6+,7-,9+,10-/m1/s1
InChIKeyBGWXCNUGXLABMC-GKVHRYEBSA-N
MW196.20 g/mol
LogP0.21
Rot. Bonds

About (1R,3S,4S,6S,7S)-4-hydroxy-3-methyl-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one

(1R,3S,4S,6S,7S)-4-hydroxy-3-methyl-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one (PubChem CID 46886736) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (1R,3S,4S,6S,7S)-4-hydroxy-3-methyl-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one.

Molecular Properties

Compound Name(1R,3S,4S,6S,7S)-4-hydroxy-3-methyl-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one
PubChem CID46886736
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(1R,3S,4S,6S,7S)-4-hydroxy-3-methyl-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one
SMILESC=C1[C@H]2OC(=O)[C@H]3[C@@H]1C[C@H](O)[C@@]3(C)O2
InChIInChI=1S/C10H12O4/c1-4-5-3-6(11)10(2)7(5)8(12)13-9(4)14-10/h5-7,9,11H,1,3H2,2H3/t5-,6+,7-,9+,10-/m1/s1
InChIKeyBGWXCNUGXLABMC-GKVHRYEBSA-N
XLogP0.21
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 ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,6S,7S)-4-hydroxy-3-methyl-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one?
The IUPAC name of (1R,3S,4S,6S,7S)-4-hydroxy-3-methyl-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one (CID 46886736) is (1R,3S,4S,6S,7S)-4-hydroxy-3-methyl-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one.
What is the SMILES notation for (1R,3S,4S,6S,7S)-4-hydroxy-3-methyl-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one?
The canonical SMILES for (1R,3S,4S,6S,7S)-4-hydroxy-3-methyl-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one is C=C1[C@H]2OC(=O)[C@H]3[C@@H]1C[C@H](O)[C@@]3(C)O2.
What is the InChIKey of (1R,3S,4S,6S,7S)-4-hydroxy-3-methyl-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one?
The InChIKey is BGWXCNUGXLABMC-GKVHRYEBSA-N. The full InChI is InChI=1S/C10H12O4/c1-4-5-3-6(11)10(2)7(5)8(12)13-9(4)14-10/h5-7,9,11H,1,3H2,2H3/t5-,6+,7-,9+,10-/m1/s1.
What are the key properties of (1R,3S,4S,6S,7S)-4-hydroxy-3-methyl-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one?
(1R,3S,4S,6S,7S)-4-hydroxy-3-methyl-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one has a molecular weight of 196.20 g/mol, XLogP of 0.21, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,6S,7S)-4-hydroxy-3-methyl-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one is sourced from PubChem (CID 46886736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).