dimethyl (1S,2S,3S,5R,6R,9S,10R,12R)-3,5-dihydroxy-12-methoxy-3-methyl-10-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.01,9.02,6]pentadeca-7,13-diene-7,13-dicarboxylate

C23H30O8 — CID 15478704

IUPACdimethyl (1S,2S,3S,5R,6R,9S,10R,12R)-3,5-dihydroxy-12-methoxy-3-methyl-10-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.01,9.02,6]pentadeca-7,13-diene-7,13-dicarboxylate
SMILESC=C(C)[C@@H]1C[C@@]2(OC)O[C@@]3(C=C2C(=O)OC)[C@H]2[C@H](C(C(=O)OC)=C[C@@H]13)[C@H](O)C[C@]2(C)O
InChIInChI=1S/C23H30O8/c1-11(2)13-8-23(30-6)15(20(26)29-5)9-22(31-23)14(13)7-12(19(25)28-4)17-16(24)10-21(3,27)18(17)22/h7,9,13-14,16-18,24,27H,1,8,10H2,2-6H3/t13-,14-,16+,17+,18-,21-,22+,23+/m0/s1
InChIKeyPTMUIPNQECHBJB-FCJAQJRRSA-N
MW434.49 g/mol
LogP1.27
Rot. Bonds4

About dimethyl (1S,2S,3S,5R,6R,9S,10R,12R)-3,5-dihydroxy-12-methoxy-3-methyl-10-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.01,9.02,6]pentadeca-7,13-diene-7,13-dicarboxylate

dimethyl (1S,2S,3S,5R,6R,9S,10R,12R)-3,5-dihydroxy-12-methoxy-3-methyl-10-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.01,9.02,6]pentadeca-7,13-diene-7,13-dicarboxylate (PubChem CID 15478704) has the molecular formula C23H30O8 and a molecular weight of 434.49 g/mol. Its IUPAC name is dimethyl (1S,2S,3S,5R,6R,9S,10R,12R)-3,5-dihydroxy-12-methoxy-3-methyl-10-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.01,9.02,6]pentadeca-7,13-diene-7,13-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,3S,5R,6R,9S,10R,12R)-3,5-dihydroxy-12-methoxy-3-methyl-10-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.01,9.02,6]pentadeca-7,13-diene-7,13-dicarboxylate
PubChem CID15478704
Molecular FormulaC23H30O8
Molecular Weight434.49 g/mol
Exact Mass434.19
IUPAC Namedimethyl (1S,2S,3S,5R,6R,9S,10R,12R)-3,5-dihydroxy-12-methoxy-3-methyl-10-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.01,9.02,6]pentadeca-7,13-diene-7,13-dicarboxylate
SMILESC=C(C)[C@@H]1C[C@@]2(OC)O[C@@]3(C=C2C(=O)OC)[C@H]2[C@H](C(C(=O)OC)=C[C@@H]13)[C@H](O)C[C@]2(C)O
InChIInChI=1S/C23H30O8/c1-11(2)13-8-23(30-6)15(20(26)29-5)9-22(31-23)14(13)7-12(19(25)28-4)17-16(24)10-21(3,27)18(17)22/h7,9,13-14,16-18,24,27H,1,8,10H2,2-6H3/t13-,14-,16+,17+,18-,21-,22+,23+/m0/s1
InChIKeyPTMUIPNQECHBJB-FCJAQJRRSA-N
XLogP1.27
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze dimethyl (1S,2S,3S,5R,6R,9S,10R,12R)-3,5-dihydroxy-12-methoxy-3-methyl-10-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.01,9.02,6]pentadeca-7,13-diene-7,13-dicarboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,3S,5R,6R,9S,10R,12R)-3,5-dihydroxy-12-methoxy-3-methyl-10-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.01,9.02,6]pentadeca-7,13-diene-7,13-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,3S,5R,6R,9S,10R,12R)-3,5-dihydroxy-12-methoxy-3-methyl-10-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.01,9.02,6]pentadeca-7,13-diene-7,13-dicarboxylate (CID 15478704) is dimethyl (1S,2S,3S,5R,6R,9S,10R,12R)-3,5-dihydroxy-12-methoxy-3-methyl-10-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.01,9.02,6]pentadeca-7,13-diene-7,13-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,3S,5R,6R,9S,10R,12R)-3,5-dihydroxy-12-methoxy-3-methyl-10-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.01,9.02,6]pentadeca-7,13-diene-7,13-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,3S,5R,6R,9S,10R,12R)-3,5-dihydroxy-12-methoxy-3-methyl-10-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.01,9.02,6]pentadeca-7,13-diene-7,13-dicarboxylate is C=C(C)[C@@H]1C[C@@]2(OC)O[C@@]3(C=C2C(=O)OC)[C@H]2[C@H](C(C(=O)OC)=C[C@@H]13)[C@H](O)C[C@]2(C)O.
What is the InChIKey of dimethyl (1S,2S,3S,5R,6R,9S,10R,12R)-3,5-dihydroxy-12-methoxy-3-methyl-10-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.01,9.02,6]pentadeca-7,13-diene-7,13-dicarboxylate?
The InChIKey is PTMUIPNQECHBJB-FCJAQJRRSA-N. The full InChI is InChI=1S/C23H30O8/c1-11(2)13-8-23(30-6)15(20(26)29-5)9-22(31-23)14(13)7-12(19(25)28-4)17-16(24)10-21(3,27)18(17)22/h7,9,13-14,16-18,24,27H,1,8,10H2,2-6H3/t13-,14-,16+,17+,18-,21-,22+,23+/m0/s1.
What are the key properties of dimethyl (1S,2S,3S,5R,6R,9S,10R,12R)-3,5-dihydroxy-12-methoxy-3-methyl-10-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.01,9.02,6]pentadeca-7,13-diene-7,13-dicarboxylate?
dimethyl (1S,2S,3S,5R,6R,9S,10R,12R)-3,5-dihydroxy-12-methoxy-3-methyl-10-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.01,9.02,6]pentadeca-7,13-diene-7,13-dicarboxylate has a molecular weight of 434.49 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,3S,5R,6R,9S,10R,12R)-3,5-dihydroxy-12-methoxy-3-methyl-10-prop-1-en-2-yl-15-oxatetracyclo[10.2.1.01,9.02,6]pentadeca-7,13-diene-7,13-dicarboxylate is sourced from PubChem (CID 15478704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).