methyl (4S,5S,6Z)-4,5,6,8,10-pentamethyl-2-oxotricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate

C19H26O3 — CID 154721877

IUPACmethyl (4S,5S,6Z)-4,5,6,8,10-pentamethyl-2-oxotricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate
SMILESCOC(=O)C1C2C(=O)C[C@]3(C)C2C(C)=CC1(C)/C=C(/C)[C@@H]3C
InChIInChI=1S/C19H26O3/c1-10-7-18(4)8-11(2)15-14(16(18)17(21)22-6)13(20)9-19(15,5)12(10)3/h7-8,12,14-16H,9H2,1-6H3/b10-7-/t12-,14?,15?,16?,18?,19-/m0/s1
InChIKeyAODDWKFYMSPKSF-OIQPZDSPSA-N
MW302.41 g/mol
LogP3.55
Rot. Bonds1

About methyl (4S,5S,6Z)-4,5,6,8,10-pentamethyl-2-oxotricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate

methyl (4S,5S,6Z)-4,5,6,8,10-pentamethyl-2-oxotricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate (PubChem CID 154721877) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is methyl (4S,5S,6Z)-4,5,6,8,10-pentamethyl-2-oxotricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate.

Molecular Properties

Compound Namemethyl (4S,5S,6Z)-4,5,6,8,10-pentamethyl-2-oxotricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate
PubChem CID154721877
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Namemethyl (4S,5S,6Z)-4,5,6,8,10-pentamethyl-2-oxotricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate
SMILESCOC(=O)C1C2C(=O)C[C@]3(C)C2C(C)=CC1(C)/C=C(/C)[C@@H]3C
InChIInChI=1S/C19H26O3/c1-10-7-18(4)8-11(2)15-14(16(18)17(21)22-6)13(20)9-19(15,5)12(10)3/h7-8,12,14-16H,9H2,1-6H3/b10-7-/t12-,14?,15?,16?,18?,19-/m0/s1
InChIKeyAODDWKFYMSPKSF-OIQPZDSPSA-N
XLogP3.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (4S,5S,6Z)-4,5,6,8,10-pentamethyl-2-oxotricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,6R)-methyl 6-((3R,3aR,5aS,6S,7S,9bR)-6-(3-methoxy-3-oxopropyl)-3a,6,9b-trimethyl-7-(prop-1-en-2-yl)-2,3,3a,4,5,5a,6,7,8,9b-decahydro-1H-cyclopenta[a]naphthalen-3-yl)-2-methyl-4-oxoheptanoate
CID 11049543
(1S,6S)-6-[(3R)-3-[(1'S,3R,6S,7S,7aS)-7-(3-methoxy-3-oxopropyl)-1',7-dimethyl-3'-methylidene-6-prop-1-en-2-ylspiro[2,5,6,7a-tetrahydro-1H-indene-3,2'-cyclopentane]-1'-yl]butanoyl]-1-methyl-4-(4-methylpent-3-enyl)cyclohex-3-ene-1-carboxylic acid
CID 57342270
Bicyclo[2.2.1]hept-5-ene-2-carboxylic acid, 5,6-dimethyl-1-(1-methylethenyl)-, methyl ester
CID 154413761
methyl (1R,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate
CID 15479093
(2R,3aS,7aR)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one
CID 23425006
(2R,3aR,7aS)-3,3,6-trimethylspiro[3a,4,5,7a-tetrahydro-1H-indene-2,3'-oxolane]-2'-one
CID 162953247
methyl (1S,2S,5S,8R)-2,6,8-trimethyltricyclo[6.3.0.01,5]undec-6-ene-5-carboxylate
CID 162960156
methyl (3aS,9S,9aR)-2,2,5-trimethyl-4-oxo-3,3a,7,8,9,9a-hexahydro-1H-cyclopenta[8]annulene-9-carboxylate
CID 163040499
(2R,6R)-6-[(1'S,2R,3aR,4S,5S)-4-(2-carboxyethyl)-1',4-dimethyl-3'-methylidene-5-prop-1-en-2-ylspiro[3,3a,5,6-tetrahydro-1H-indene-2,2'-cyclopentane]-1'-yl]-2-methyl-4-oxoheptanoic acid
CID 163195347
4-(5-Pentyl-3a,4,7,7a-tetrahydro-4-indanyl)butanoic acid, methyl ester
CID 605575
Methyl 3-acetylbicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 72765480
methyl (3aS,7R,7aR)-4-methyl-7-propan-2-yl-2,3,3a,6,7,7a-hexahydro-1H-indene-1-carboxylate
CID 10537810

Frequently Asked Questions

What is the IUPAC name of methyl (4S,5S,6Z)-4,5,6,8,10-pentamethyl-2-oxotricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate?
The IUPAC name of methyl (4S,5S,6Z)-4,5,6,8,10-pentamethyl-2-oxotricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate (CID 154721877) is methyl (4S,5S,6Z)-4,5,6,8,10-pentamethyl-2-oxotricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate.
What is the SMILES notation for methyl (4S,5S,6Z)-4,5,6,8,10-pentamethyl-2-oxotricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate?
The canonical SMILES for methyl (4S,5S,6Z)-4,5,6,8,10-pentamethyl-2-oxotricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate is COC(=O)C1C2C(=O)C[C@]3(C)C2C(C)=CC1(C)/C=C(/C)[C@@H]3C.
What is the InChIKey of methyl (4S,5S,6Z)-4,5,6,8,10-pentamethyl-2-oxotricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate?
The InChIKey is AODDWKFYMSPKSF-OIQPZDSPSA-N. The full InChI is InChI=1S/C19H26O3/c1-10-7-18(4)8-11(2)15-14(16(18)17(21)22-6)13(20)9-19(15,5)12(10)3/h7-8,12,14-16H,9H2,1-6H3/b10-7-/t12-,14?,15?,16?,18?,19-/m0/s1.
What are the key properties of methyl (4S,5S,6Z)-4,5,6,8,10-pentamethyl-2-oxotricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate?
methyl (4S,5S,6Z)-4,5,6,8,10-pentamethyl-2-oxotricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate has a molecular weight of 302.41 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,5S,6Z)-4,5,6,8,10-pentamethyl-2-oxotricyclo[6.3.1.04,11]dodeca-6,9-diene-12-carboxylate is sourced from PubChem (CID 154721877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).