dimethyl (1S,4Z,6E,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate

C22H32O5 — CID 21778221

IUPACdimethyl (1S,4Z,6E,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate
SMILESCC(C)/C/1=C/C=C(/CC[C@H]2[C@@](O2)(CC/C=C(/CC1)\C(=O)OC)C)\C(=O)OC
InChIInChI=1S/C22H32O5/c1-15(2)16-8-10-17(20(23)25-4)7-6-14-22(3)19(27-22)13-12-18(11-9-16)21(24)26-5/h7,9,11,15,19H,6,8,10,12-14H2,1-5H3/b16-9+,17-7-,18-11-/t19-,22-/m0/s1
InChIKeyOQZOTIXASJTXOV-MLUCDBLXSA-N
MW376.50 g/mol
LogP4.00
Rot. Bonds5

About dimethyl (1S,4Z,6E,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate

dimethyl (1S,4Z,6E,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate (PubChem CID 21778221) has the molecular formula C22H32O5 and a molecular weight of 376.50 g/mol. Its IUPAC name is dimethyl (1S,4Z,6E,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4Z,6E,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate
PubChem CID21778221
Molecular FormulaC22H32O5
Molecular Weight376.50 g/mol
Exact Mass376.22
IUPAC Namedimethyl (1S,4Z,6E,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate
SMILESCC(C)/C/1=C/C=C(/CC[C@H]2[C@@](O2)(CC/C=C(/CC1)\C(=O)OC)C)\C(=O)OC
InChIInChI=1S/C22H32O5/c1-15(2)16-8-10-17(20(23)25-4)7-6-14-22(3)19(27-22)13-12-18(11-9-16)21(24)26-5/h7,9,11,15,19H,6,8,10,12-14H2,1-5H3/b16-9+,17-7-,18-11-/t19-,22-/m0/s1
InChIKeyOQZOTIXASJTXOV-MLUCDBLXSA-N
XLogP4.00
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity656

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze dimethyl (1S,4Z,6E,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate 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

Lobophynin C
CID 10760017
11-Dehydrosinulariolide
CID 137628341
Eupalmerin acetate
CID 5459169
[(1R,3S,5S,8E,12R,13R)-5,9,13-trimethyl-16-methylidene-15-oxo-4,14-dioxatricyclo[11.3.2.03,5]octadec-8-en-12-yl] acetate
CID 100914611
(4R,6S,9R,13S,14E,17R)-6,15-dimethyl-10-methylidene-5,12,18-trioxatetracyclo[15.2.1.04,6.09,13]icosa-1(20),14-diene-11,19-dione
CID 25015150
Sarcocrassolide
CID 643719
Sarcrassin D
CID 44559143
Hirusutolide
CID 44579872
[(1S,3R,5R,8E,13R,14S,15R)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadec-8-en-14-yl] acetate
CID 10474676
[(1R,2S,4S,5R,7E,9S,11E,14R,15R)-5,14-diacetyloxy-4,8,12-trimethyl-16-methylidene-17-oxo-3,18-dioxatricyclo[13.3.0.02,4]octadeca-7,11-dien-9-yl] acetate
CID 44584717
(1S,4Z,8E,10Z,14S)-11-methoxycarbonyl-1-methyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylic acid
CID 71770417
Levantilide B
CID 139586141

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4Z,6E,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate?
The IUPAC name of dimethyl (1S,4Z,6E,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate (CID 21778221) is dimethyl (1S,4Z,6E,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4Z,6E,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate?
The canonical SMILES for dimethyl (1S,4Z,6E,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate is CC(C)/C/1=C/C=C(/CC[C@H]2[C@@](O2)(CC/C=C(/CC1)\C(=O)OC)C)\C(=O)OC.
What is the InChIKey of dimethyl (1S,4Z,6E,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate?
The InChIKey is OQZOTIXASJTXOV-MLUCDBLXSA-N. The full InChI is InChI=1S/C22H32O5/c1-15(2)16-8-10-17(20(23)25-4)7-6-14-22(3)19(27-22)13-12-18(11-9-16)21(24)26-5/h7,9,11,15,19H,6,8,10,12-14H2,1-5H3/b16-9+,17-7-,18-11-/t19-,22-/m0/s1.
What are the key properties of dimethyl (1S,4Z,6E,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate?
dimethyl (1S,4Z,6E,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate has a molecular weight of 376.50 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4Z,6E,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate is sourced from PubChem (CID 21778221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).