(4S,6S,7S,11S)-7-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one

C10H12O4 — CID 101413879

IUPAC(4S,6S,7S,11S)-7-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
SMILESC[C@H]1C[C@@H]2OC(=O)C3=COC[C@@]1(O)[C@@H]32
InChIInChI=1S/C10H12O4/c1-5-2-7-8-6(9(11)14-7)3-13-4-10(5,8)12/h3,5,7-8,12H,2,4H2,1H3/t5-,7-,8-,10-/m0/s1
InChIKeyBFJMLYXAOCVEKP-BNJNZJEJSA-N
MW196.20 g/mol
LogP0.21
Rot. Bonds

About (4S,6S,7S,11S)-7-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one

(4S,6S,7S,11S)-7-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one (PubChem CID 101413879) has the molecular formula C10H12O4 and a molecular weight of 196.20 g/mol. Its IUPAC name is (4S,6S,7S,11S)-7-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one.

Molecular Properties

Compound Name(4S,6S,7S,11S)-7-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
PubChem CID101413879
Molecular FormulaC10H12O4
Molecular Weight196.20 g/mol
Exact Mass196.07
IUPAC Name(4S,6S,7S,11S)-7-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
SMILESC[C@H]1C[C@@H]2OC(=O)C3=COC[C@@]1(O)[C@@H]32
InChIInChI=1S/C10H12O4/c1-5-2-7-8-6(9(11)14-7)3-13-4-10(5,8)12/h3,5,7-8,12H,2,4H2,1H3/t5-,7-,8-,10-/m0/s1
InChIKeyBFJMLYXAOCVEKP-BNJNZJEJSA-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

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Related Compounds

methyl (4aS,5S,6S,7aS)-1,5,6,7-tetrahydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 46879345
methyl (1R,4aS,5R,7S,7aS)-1,5,7-trihydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 25026345
[(1R,3S,4R,8S,10R,11S,12S,14R)-14-hydroxy-10,14-dimethyl-5-methylidene-6-oxo-2,7-dioxatetracyclo[9.3.0.01,3.04,8]tetradecan-12-yl] acetate
CID 46849499
Brasosid
CID 354008
(3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-3-methylidene-4,5,6,6a-tetrahydro-3aH-cyclopenta[b]furan-2-one
CID 11105986
(4aS,5R,6S,7S,7aS)-5,6,7a-trihydroxy-7-methyl-4a,5,6,7-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylic acid
CID 101855969
methyl (1S,5S,6R,8R)-6-hydroxy-8-(hydroxymethyl)-1-methyl-2-oxabicyclo[3.2.1]oct-3-ene-4-carboxylate
CID 155543962
(3aS,4R,6aR)-4-(hydroxymethyl)-3a-methoxy-3-methylidene-4,5,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 137636883
(3aS,4R,6aR)-3a-hydroxy-4-(methoxymethyl)-3-methylidene-4,5,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 137651151
methyl (1R,4aS,5S,6S,7R,7aS)-1,5,6,7-tetrahydroxy-7-methyl-4a,5,6,7a-tetrahydro-1H-cyclopenta[c]pyran-4-carboxylate
CID 102166503
(4R,5S,6S,7S,11S)-5,7-dihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one
CID 101415981
methyl (4aS,5R,6S,7R,7aS)-5,6,7-trihydroxy-7-methyl-1-oxo-4a,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
CID 154497268

Frequently Asked Questions

What is the IUPAC name of (4S,6S,7S,11S)-7-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The IUPAC name of (4S,6S,7S,11S)-7-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one (CID 101413879) is (4S,6S,7S,11S)-7-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one.
What is the SMILES notation for (4S,6S,7S,11S)-7-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The canonical SMILES for (4S,6S,7S,11S)-7-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one is C[C@H]1C[C@@H]2OC(=O)C3=COC[C@@]1(O)[C@@H]32.
What is the InChIKey of (4S,6S,7S,11S)-7-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
The InChIKey is BFJMLYXAOCVEKP-BNJNZJEJSA-N. The full InChI is InChI=1S/C10H12O4/c1-5-2-7-8-6(9(11)14-7)3-13-4-10(5,8)12/h3,5,7-8,12H,2,4H2,1H3/t5-,7-,8-,10-/m0/s1.
What are the key properties of (4S,6S,7S,11S)-7-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one?
(4S,6S,7S,11S)-7-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-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 (4S,6S,7S,11S)-7-hydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undec-1(10)-en-2-one is sourced from PubChem (CID 101413879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).