methyl (1S,2S,9S,11S)-2-hydroxy-1,4,4,10,10-pentamethyl-13-oxo-11-prop-2-enyl-3-oxatricyclo[7.3.1.02,7]trideca-5,7-diene-9-carboxylate

C22H30O5 — CID 101455732

IUPACmethyl (1S,2S,9S,11S)-2-hydroxy-1,4,4,10,10-pentamethyl-13-oxo-11-prop-2-enyl-3-oxatricyclo[7.3.1.02,7]trideca-5,7-diene-9-carboxylate
SMILESC=CC[C@H]1C[C@@]2(C)C(=O)[C@](C(=O)OC)(C=C3C=CC(C)(C)O[C@@]32O)C1(C)C
InChIInChI=1S/C22H30O5/c1-8-9-14-12-20(6)16(23)21(17(24)26-7,19(14,4)5)13-15-10-11-18(2,3)27-22(15,20)25/h8,10-11,13-14,25H,1,9,12H2,2-7H3/t14-,20-,21-,22-/m0/s1
InChIKeyKMUSLJVVIBQZHW-SVWBVHECSA-N
MW374.48 g/mol
LogP3.34
Rot. Bonds3

About methyl (1S,2S,9S,11S)-2-hydroxy-1,4,4,10,10-pentamethyl-13-oxo-11-prop-2-enyl-3-oxatricyclo[7.3.1.02,7]trideca-5,7-diene-9-carboxylate

methyl (1S,2S,9S,11S)-2-hydroxy-1,4,4,10,10-pentamethyl-13-oxo-11-prop-2-enyl-3-oxatricyclo[7.3.1.02,7]trideca-5,7-diene-9-carboxylate (PubChem CID 101455732) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is methyl (1S,2S,9S,11S)-2-hydroxy-1,4,4,10,10-pentamethyl-13-oxo-11-prop-2-enyl-3-oxatricyclo[7.3.1.02,7]trideca-5,7-diene-9-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,9S,11S)-2-hydroxy-1,4,4,10,10-pentamethyl-13-oxo-11-prop-2-enyl-3-oxatricyclo[7.3.1.02,7]trideca-5,7-diene-9-carboxylate
PubChem CID101455732
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Namemethyl (1S,2S,9S,11S)-2-hydroxy-1,4,4,10,10-pentamethyl-13-oxo-11-prop-2-enyl-3-oxatricyclo[7.3.1.02,7]trideca-5,7-diene-9-carboxylate
SMILESC=CC[C@H]1C[C@@]2(C)C(=O)[C@](C(=O)OC)(C=C3C=CC(C)(C)O[C@@]32O)C1(C)C
InChIInChI=1S/C22H30O5/c1-8-9-14-12-20(6)16(23)21(17(24)26-7,19(14,4)5)13-15-10-11-18(2,3)27-22(15,20)25/h8,10-11,13-14,25H,1,9,12H2,2-7H3/t14-,20-,21-,22-/m0/s1
InChIKeyKMUSLJVVIBQZHW-SVWBVHECSA-N
XLogP3.34
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,2S,9S,11S)-2-hydroxy-1,4,4,10,10-pentamethyl-13-oxo-11-prop-2-enyl-3-oxatricyclo[7.3.1.02,7]trideca-5,7-diene-9-carboxylate with MolForge

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Related Compounds

dimethyl (3S,4S)-1-formyl-3-hydroxy-3-methyl-4-prop-2-enylpyrrolidine-2,2-dicarboxylate
CID 53362337
methyl (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-3-carboxylate
CID 163446340
dimethyl 5-oxo-1,2-bis(prop-2-enyl)pyrrolidine-3,3-dicarboxylate
CID 135040675
methyl 2-ethyl-1-methyl-6-prop-2-enylcyclohexane-1-carboxylate
CID 139497861
dimethyl 6-oxo-3-prop-2-enylcyclohexa-1,4-diene-1,3-dicarboxylate
CID 10705786
methyl (1S,6R)-1-methyl-4-oxo-6-pent-4-enylcyclohex-2-ene-1-carboxylate
CID 11390720
trans-methyl (1S,5R)-3-acetyl-4,4-dimethyl-1-(3-methylbut-2-enyl)-2-oxo-5-prop-2-enylcyclohexane-1-carboxylate
CID 72734928
methyl (1S,4R,5S)-4-hydroxy-8,8-dimethyl-9-oxo-5-prop-2-enyl-3-triethylsilylbicyclo[3.3.1]non-2-ene-1-carboxylate
CID 11383795
methyl (6R)-2-oxo-6-prop-2-enylcyclohexane-1-carboxylate
CID 102576006
trans-dimethyl (3S,4R)-3-[dimethyl(phenyl)silyl]oxy-4-prop-2-enylcyclopentane-1,1-dicarboxylate
CID 101021977
methyl (3R,4aR,6S)-7-acetyl-3,6-dihydroxy-2,2-dimethyl-4a-(3-methylbut-2-enyl)-5-oxo-3,4-dihydrocyclopenta[b]pyran-6-carboxylate
CID 155527004
methyl (3R,4aS,6R)-7-acetyl-3,6-dihydroxy-2,2-dimethyl-4a-(3-methylbut-2-enyl)-5-oxo-3,4-dihydrocyclopenta[b]pyran-6-carboxylate
CID 155543596

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,9S,11S)-2-hydroxy-1,4,4,10,10-pentamethyl-13-oxo-11-prop-2-enyl-3-oxatricyclo[7.3.1.02,7]trideca-5,7-diene-9-carboxylate?
The IUPAC name of methyl (1S,2S,9S,11S)-2-hydroxy-1,4,4,10,10-pentamethyl-13-oxo-11-prop-2-enyl-3-oxatricyclo[7.3.1.02,7]trideca-5,7-diene-9-carboxylate (CID 101455732) is methyl (1S,2S,9S,11S)-2-hydroxy-1,4,4,10,10-pentamethyl-13-oxo-11-prop-2-enyl-3-oxatricyclo[7.3.1.02,7]trideca-5,7-diene-9-carboxylate.
What is the SMILES notation for methyl (1S,2S,9S,11S)-2-hydroxy-1,4,4,10,10-pentamethyl-13-oxo-11-prop-2-enyl-3-oxatricyclo[7.3.1.02,7]trideca-5,7-diene-9-carboxylate?
The canonical SMILES for methyl (1S,2S,9S,11S)-2-hydroxy-1,4,4,10,10-pentamethyl-13-oxo-11-prop-2-enyl-3-oxatricyclo[7.3.1.02,7]trideca-5,7-diene-9-carboxylate is C=CC[C@H]1C[C@@]2(C)C(=O)[C@](C(=O)OC)(C=C3C=CC(C)(C)O[C@@]32O)C1(C)C.
What is the InChIKey of methyl (1S,2S,9S,11S)-2-hydroxy-1,4,4,10,10-pentamethyl-13-oxo-11-prop-2-enyl-3-oxatricyclo[7.3.1.02,7]trideca-5,7-diene-9-carboxylate?
The InChIKey is KMUSLJVVIBQZHW-SVWBVHECSA-N. The full InChI is InChI=1S/C22H30O5/c1-8-9-14-12-20(6)16(23)21(17(24)26-7,19(14,4)5)13-15-10-11-18(2,3)27-22(15,20)25/h8,10-11,13-14,25H,1,9,12H2,2-7H3/t14-,20-,21-,22-/m0/s1.
What are the key properties of methyl (1S,2S,9S,11S)-2-hydroxy-1,4,4,10,10-pentamethyl-13-oxo-11-prop-2-enyl-3-oxatricyclo[7.3.1.02,7]trideca-5,7-diene-9-carboxylate?
methyl (1S,2S,9S,11S)-2-hydroxy-1,4,4,10,10-pentamethyl-13-oxo-11-prop-2-enyl-3-oxatricyclo[7.3.1.02,7]trideca-5,7-diene-9-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,9S,11S)-2-hydroxy-1,4,4,10,10-pentamethyl-13-oxo-11-prop-2-enyl-3-oxatricyclo[7.3.1.02,7]trideca-5,7-diene-9-carboxylate is sourced from PubChem (CID 101455732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).