[(1S,2S,5S,7S,8R,11R,12R)-7-hydroxy-5-methoxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate

C21H30O5 — CID 163038761

IUPAC[(1S,2S,5S,7S,8R,11R,12R)-7-hydroxy-5-methoxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C=C2[C@@H](OC)O[C@H](O)[C@@H]3CC[C@@H]4C(C)(C)[C@@H]1C[C@@]243
InChIInChI=1S/C21H30O5/c1-6-11(2)17(22)25-15-9-13-19(24-5)26-18(23)12-7-8-16-20(3,4)14(15)10-21(12,13)16/h6,9,12,14-16,18-19,23H,7-8,10H2,1-5H3/b11-6-/t12-,14+,15-,16+,18-,19-,21+/m0/s1
InChIKeyJVMIMRFLGUGLOG-OXKCFXLVSA-N
MW362.47 g/mol
LogP3.18
Rot. Bonds3

About [(1S,2S,5S,7S,8R,11R,12R)-7-hydroxy-5-methoxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate

[(1S,2S,5S,7S,8R,11R,12R)-7-hydroxy-5-methoxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate (PubChem CID 163038761) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is [(1S,2S,5S,7S,8R,11R,12R)-7-hydroxy-5-methoxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2S,5S,7S,8R,11R,12R)-7-hydroxy-5-methoxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate
PubChem CID163038761
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name[(1S,2S,5S,7S,8R,11R,12R)-7-hydroxy-5-methoxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C=C2[C@@H](OC)O[C@H](O)[C@@H]3CC[C@@H]4C(C)(C)[C@@H]1C[C@@]243
InChIInChI=1S/C21H30O5/c1-6-11(2)17(22)25-15-9-13-19(24-5)26-18(23)12-7-8-16-20(3,4)14(15)10-21(12,13)16/h6,9,12,14-16,18-19,23H,7-8,10H2,1-5H3/b11-6-/t12-,14+,15-,16+,18-,19-,21+/m0/s1
InChIKeyJVMIMRFLGUGLOG-OXKCFXLVSA-N
XLogP3.18
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2S,5S,7S,8R,11R,12R)-7-hydroxy-5-methoxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate 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 [(1S,2S,5S,7S,8R,11R,12R)-7-hydroxy-5-methoxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,2S,5S,7S,8R,11R,12R)-7-hydroxy-5-methoxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate (CID 163038761) is [(1S,2S,5S,7S,8R,11R,12R)-7-hydroxy-5-methoxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2S,5S,7S,8R,11R,12R)-7-hydroxy-5-methoxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,2S,5S,7S,8R,11R,12R)-7-hydroxy-5-methoxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1C=C2[C@@H](OC)O[C@H](O)[C@@H]3CC[C@@H]4C(C)(C)[C@@H]1C[C@@]243.
What is the InChIKey of [(1S,2S,5S,7S,8R,11R,12R)-7-hydroxy-5-methoxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is JVMIMRFLGUGLOG-OXKCFXLVSA-N. The full InChI is InChI=1S/C21H30O5/c1-6-11(2)17(22)25-15-9-13-19(24-5)26-18(23)12-7-8-16-20(3,4)14(15)10-21(12,13)16/h6,9,12,14-16,18-19,23H,7-8,10H2,1-5H3/b11-6-/t12-,14+,15-,16+,18-,19-,21+/m0/s1.
What are the key properties of [(1S,2S,5S,7S,8R,11R,12R)-7-hydroxy-5-methoxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate?
[(1S,2S,5S,7S,8R,11R,12R)-7-hydroxy-5-methoxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 362.47 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S,7S,8R,11R,12R)-7-hydroxy-5-methoxy-14,14-dimethyl-6-oxatetracyclo[9.2.1.04,12.08,12]tetradec-3-en-2-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 163038761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).