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

C16H22O4 — CID 11471445

IUPACmethyl (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
SMILESC=C1[C@@H](O)[C@H]2O[C@]23C[C@H]2C[C@](C)(C(=O)OC)C[C@H]2[C@]13C
InChIInChI=1S/C16H22O4/c1-8-11(17)12-16(20-12)6-9-5-14(2,13(18)19-4)7-10(9)15(8,16)3/h9-12,17H,1,5-7H2,2-4H3/t9-,10-,11-,12-,14+,15+,16-/m1/s1
InChIKeyLUHQGEITPSERET-FNATZYGXSA-N
MW278.35 g/mol
LogP1.67
Rot. Bonds1

About 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

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 (PubChem CID 11471445) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID11471445
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl (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
SMILESC=C1[C@@H](O)[C@H]2O[C@]23C[C@H]2C[C@](C)(C(=O)OC)C[C@H]2[C@]13C
InChIInChI=1S/C16H22O4/c1-8-11(17)12-16(20-12)6-9-5-14(2,13(18)19-4)7-10(9)15(8,16)3/h9-12,17H,1,5-7H2,2-4H3/t9-,10-,11-,12-,14+,15+,16-/m1/s1
InChIKeyLUHQGEITPSERET-FNATZYGXSA-N
XLogP1.67
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
methyl (3aR,6aS)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylate
CID 130762589
methyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate
CID 11644083
methyl 5-methyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate
CID 130001074
methyl (1R,2R,4S,6S,7S,10R,11S)-10,11-dihydroxy-1,4-dimethyltricyclo[5.2.2.02,6]undec-8-ene-4-carboxylate
CID 11977176
methyl 1-methyl-3-(methylcarbamoyl)cyclobutane-1-carboxylate
CID 59811806
methyl 3-cyano-1-methylcyclobutane-1-carboxylate
CID 173252740
trans-methyl (1S,3R)-3-hydroxy-1-methylcyclopentane-1-carboxylate
CID 99866879
methyl 2'-methylspiro[bicyclo[4.2.0]octane-7,3'-oxirane]-2'-carboxylate
CID 165444299
methyl 3-methoxy-1-methylcyclopentane-1-carboxylate
CID 141171024
methane;methyl 3-methyloxetane-3-carboxylate
CID 167597787
methyl 2,2-dimethyl-3-methylidenecyclopropane-1-carboxylate
CID 45089915

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1[C@@H](O)[C@H]2O[C@]23C[C@H]2C[C@](C)(C(=O)OC)C[C@H]2[C@]13C.
What is the InChIKey of 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?
The InChIKey is LUHQGEITPSERET-FNATZYGXSA-N. The full InChI is InChI=1S/C16H22O4/c1-8-11(17)12-16(20-12)6-9-5-14(2,13(18)19-4)7-10(9)15(8,16)3/h9-12,17H,1,5-7H2,2-4H3/t9-,10-,11-,12-,14+,15+,16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 278.35 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11471445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).