methyl (1R,5R,8S,12S)-10-hydroxy-5,8-dimethyl-3-oxotetracyclo[10.2.1.02,11.04,9]pentadeca-6,13-diene-4-carboxylate

C19H24O4 — CID 54458575

IUPACmethyl (1R,5R,8S,12S)-10-hydroxy-5,8-dimethyl-3-oxotetracyclo[10.2.1.02,11.04,9]pentadeca-6,13-diene-4-carboxylate
SMILESCOC(=O)C12C(=O)C3C(C(O)C1[C@@H](C)C=C[C@H]2C)[C@@H]1C=C[C@H]3C1
InChIInChI=1S/C19H24O4/c1-9-4-5-10(2)19(18(22)23-3)15(9)16(20)13-11-6-7-12(8-11)14(13)17(19)21/h4-7,9-16,20H,8H2,1-3H3/t9-,10+,11+,12-,13?,14?,15?,16?,19?/m0/s1
InChIKeyWZYSIAKKWTVJQS-KQCBYRGXSA-N
MW316.40 g/mol
LogP1.99
Rot. Bonds1

About methyl (1R,5R,8S,12S)-10-hydroxy-5,8-dimethyl-3-oxotetracyclo[10.2.1.02,11.04,9]pentadeca-6,13-diene-4-carboxylate

methyl (1R,5R,8S,12S)-10-hydroxy-5,8-dimethyl-3-oxotetracyclo[10.2.1.02,11.04,9]pentadeca-6,13-diene-4-carboxylate (PubChem CID 54458575) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is methyl (1R,5R,8S,12S)-10-hydroxy-5,8-dimethyl-3-oxotetracyclo[10.2.1.02,11.04,9]pentadeca-6,13-diene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R,8S,12S)-10-hydroxy-5,8-dimethyl-3-oxotetracyclo[10.2.1.02,11.04,9]pentadeca-6,13-diene-4-carboxylate
PubChem CID54458575
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Namemethyl (1R,5R,8S,12S)-10-hydroxy-5,8-dimethyl-3-oxotetracyclo[10.2.1.02,11.04,9]pentadeca-6,13-diene-4-carboxylate
SMILESCOC(=O)C12C(=O)C3C(C(O)C1[C@@H](C)C=C[C@H]2C)[C@@H]1C=C[C@H]3C1
InChIInChI=1S/C19H24O4/c1-9-4-5-10(2)19(18(22)23-3)15(9)16(20)13-11-6-7-12(8-11)14(13)17(19)21/h4-7,9-16,20H,8H2,1-3H3/t9-,10+,11+,12-,13?,14?,15?,16?,19?/m0/s1
InChIKeyWZYSIAKKWTVJQS-KQCBYRGXSA-N
XLogP1.99
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,5R,8S,12S)-10-hydroxy-5,8-dimethyl-3-oxotetracyclo[10.2.1.02,11.04,9]pentadeca-6,13-diene-4-carboxylate with MolForge

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Related Compounds

methyl (1S,5R,8S,12S)-5,8-dimethyl-3,10,13-trioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylate
CID 59895470
methyl (1R,5R,8S,12R)-5,8-dimethyl-3,10,13-trioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylate
CID 54243925
(1S,4S,5R,8S,9R,12S,14S)-14-hydroxy-5,8-dimethyl-3,10-dioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylic acid
CID 90888247
(1R,2R,6R,7R)-4-methoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 125180580
(1S,2R,4S,5R,6S)-4-hydroxytricyclo[4.2.1.02,5]non-7-en-3-one
CID 98474774
(1R,2S,4R,5S,6R)-4-hydroxytricyclo[4.2.1.02,5]non-7-en-3-one
CID 124764507
(1R,2R,4S,5R,6S)-4-hydroxytricyclo[4.2.1.02,5]non-7-en-3-one
CID 92962461
(1R,2S,3S,4S,7S,8R,10S,11R)-pentacyclo[9.2.1.14,7.02,10.03,8]pentadeca-5,12-dien-9-one
CID 98478068
methyl (1R,2S,3S,4R,5R,6R,9S,10S,11R,13S,14S,15S,18S,19S)-6,18-dibromo-12-oxoheptacyclo[9.8.0.02,14.03,10.04,13.05,9.015,19]nonadecane-11-carboxylate
CID 124920508
dimethyl (1S,2R,3S,4S,5S,8R,9R,10R,11S,12R)-hexacyclo[10.2.1.15,8.02,11.03,10.04,9]hexadec-6-ene-3,10-dicarboxylate
CID 10758670
(2S,4S,6S,7R,8R)-7-hydroxy-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one
CID 101175778
(1S,4S,5R,8S,9R,12S)-5,8-dimethyl-3,10,14-trioxotetracyclo[10.2.1.02,11.04,9]pentadec-6-ene-4-carboxylic acid
CID 90882867

Frequently Asked Questions

What is the IUPAC name of methyl (1R,5R,8S,12S)-10-hydroxy-5,8-dimethyl-3-oxotetracyclo[10.2.1.02,11.04,9]pentadeca-6,13-diene-4-carboxylate?
The IUPAC name of methyl (1R,5R,8S,12S)-10-hydroxy-5,8-dimethyl-3-oxotetracyclo[10.2.1.02,11.04,9]pentadeca-6,13-diene-4-carboxylate (CID 54458575) is methyl (1R,5R,8S,12S)-10-hydroxy-5,8-dimethyl-3-oxotetracyclo[10.2.1.02,11.04,9]pentadeca-6,13-diene-4-carboxylate.
What is the SMILES notation for methyl (1R,5R,8S,12S)-10-hydroxy-5,8-dimethyl-3-oxotetracyclo[10.2.1.02,11.04,9]pentadeca-6,13-diene-4-carboxylate?
The canonical SMILES for methyl (1R,5R,8S,12S)-10-hydroxy-5,8-dimethyl-3-oxotetracyclo[10.2.1.02,11.04,9]pentadeca-6,13-diene-4-carboxylate is COC(=O)C12C(=O)C3C(C(O)C1[C@@H](C)C=C[C@H]2C)[C@@H]1C=C[C@H]3C1.
What is the InChIKey of methyl (1R,5R,8S,12S)-10-hydroxy-5,8-dimethyl-3-oxotetracyclo[10.2.1.02,11.04,9]pentadeca-6,13-diene-4-carboxylate?
The InChIKey is WZYSIAKKWTVJQS-KQCBYRGXSA-N. The full InChI is InChI=1S/C19H24O4/c1-9-4-5-10(2)19(18(22)23-3)15(9)16(20)13-11-6-7-12(8-11)14(13)17(19)21/h4-7,9-16,20H,8H2,1-3H3/t9-,10+,11+,12-,13?,14?,15?,16?,19?/m0/s1.
What are the key properties of methyl (1R,5R,8S,12S)-10-hydroxy-5,8-dimethyl-3-oxotetracyclo[10.2.1.02,11.04,9]pentadeca-6,13-diene-4-carboxylate?
methyl (1R,5R,8S,12S)-10-hydroxy-5,8-dimethyl-3-oxotetracyclo[10.2.1.02,11.04,9]pentadeca-6,13-diene-4-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R,8S,12S)-10-hydroxy-5,8-dimethyl-3-oxotetracyclo[10.2.1.02,11.04,9]pentadeca-6,13-diene-4-carboxylate is sourced from PubChem (CID 54458575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).