(1S,5S,8R,10R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-5-carboxylic acid

C15H20O4 — CID 118701376

IUPAC(1S,5S,8R,10R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-5-carboxylic acid
SMILESC=C1[C@@H](O)C2O[C@]23CC2C[C@](C)(C(=O)O)CC2[C@]13C
InChIInChI=1S/C15H20O4/c1-7-10(16)11-15(19-11)5-8-4-13(2,12(17)18)6-9(8)14(7,15)3/h8-11,16H,1,4-6H2,2-3H3,(H,17,18)/t8?,9?,10-,11?,13+,14+,15-/m1/s1
InChIKeyIZLOHISHEUGGDJ-FDLSHEDTSA-N
MW264.32 g/mol
LogP1.58
Rot. Bonds1

About (1S,5S,8R,10R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-5-carboxylic acid

(1S,5S,8R,10R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-5-carboxylic acid (PubChem CID 118701376) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1S,5S,8R,10R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,5S,8R,10R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-5-carboxylic acid
PubChem CID118701376
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name(1S,5S,8R,10R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-5-carboxylic acid
SMILESC=C1[C@@H](O)C2O[C@]23CC2C[C@](C)(C(=O)O)CC2[C@]13C
InChIInChI=1S/C15H20O4/c1-7-10(16)11-15(19-11)5-8-4-13(2,12(17)18)6-9(8)14(7,15)3/h8-11,16H,1,4-6H2,2-3H3,(H,17,18)/t8?,9?,10-,11?,13+,14+,15-/m1/s1
InChIKeyIZLOHISHEUGGDJ-FDLSHEDTSA-N
XLogP1.58
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,5S,8R,10R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-5-carboxylic acid with MolForge

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Related Compounds

methyl (1S,3R,5S,7R,8R,10R,11R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-5-carboxylate
CID 11471445
(1S,3S,7R,8R,10R,11R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodec-4-en-6-one
CID 24745896
(1S,3S,4R,6R,8S,9S,11R,12R)-8,11-dihydroxy-9-methyl-10-methylidene-5,13-dioxapentacyclo[7.4.0.01,12.03,8.04,6]tridecan-7-one
CID 101449343
(3aR,3bS,5S,6aR)-1-[(3aR,3bR,5R,6aR)-1-chloro-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carbonyl]oxy-3a,5-dimethyl-3-methylidene-2-oxo-4,6,6a,7-tetrahydro-3bH-cyclopenta[a]pentalene-5-carboxylic acid
CID 163066551
trans-(1R,2R)-2-bromo-1-methylcyclopropane-1-carboxylic acid
CID 6355513
2,4-dihydroxy-5,6-dimethyloxane-2-carboxylic acid
CID 59559143
3,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
CID 165386299
4-cyclopropyl-1-methylcyclohexane-1-carboxylic acid
CID 175206014
3-methylbicyclo[4.1.0]heptane-3-carboxylic acid
CID 59761129
cis-(1S,3S)-3-hydroxy-1-methylcyclopentane-1-carboxylic acid
CID 66753163
4-chloro-1,4-dimethylcyclohexane-1-carboxylic acid
CID 4227726
1,3-dimethylcyclobutane-1,3-dicarboxylic acid
CID 13026828

Frequently Asked Questions

What is the IUPAC name of (1S,5S,8R,10R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-5-carboxylic acid?
The IUPAC name of (1S,5S,8R,10R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-5-carboxylic acid (CID 118701376) is (1S,5S,8R,10R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-5-carboxylic acid.
What is the SMILES notation for (1S,5S,8R,10R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-5-carboxylic acid?
The canonical SMILES for (1S,5S,8R,10R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-5-carboxylic acid is C=C1[C@@H](O)C2O[C@]23CC2C[C@](C)(C(=O)O)CC2[C@]13C.
What is the InChIKey of (1S,5S,8R,10R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-5-carboxylic acid?
The InChIKey is IZLOHISHEUGGDJ-FDLSHEDTSA-N. The full InChI is InChI=1S/C15H20O4/c1-7-10(16)11-15(19-11)5-8-4-13(2,12(17)18)6-9(8)14(7,15)3/h8-11,16H,1,4-6H2,2-3H3,(H,17,18)/t8?,9?,10-,11?,13+,14+,15-/m1/s1.
What are the key properties of (1S,5S,8R,10R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-5-carboxylic acid?
(1S,5S,8R,10R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-5-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 1.58, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8R,10R)-10-hydroxy-5,8-dimethyl-9-methylidene-12-oxatetracyclo[6.4.0.01,11.03,7]dodecane-5-carboxylic acid is sourced from PubChem (CID 118701376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).