methyl 2-[(1S,3S,4R,7E,11R,12S)-3,4,11,12-tetrahydroxy-4,8,12-trimethylcyclotetradec-7-en-1-yl]prop-2-enoate

C21H36O6 — CID 10572099

IUPACmethyl 2-[(1S,3S,4R,7E,11R,12S)-3,4,11,12-tetrahydroxy-4,8,12-trimethylcyclotetradec-7-en-1-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H]1CC[C@](C)(O)[C@H](O)CC/C(C)=C/CC[C@@](C)(O)[C@@H](O)C1
InChIInChI=1S/C21H36O6/c1-14-7-6-11-20(3,25)18(23)13-16(15(2)19(24)27-5)10-12-21(4,26)17(22)9-8-14/h7,16-18,22-23,25-26H,2,6,8-13H2,1,3-5H3/b14-7+/t16-,17+,18-,20+,21-/m0/s1
InChIKeyXVIUENHSSMFKJB-SQAKYKOPSA-N
MW384.51 g/mol
LogP2.25
Rot. Bonds2

About methyl 2-[(1S,3S,4R,7E,11R,12S)-3,4,11,12-tetrahydroxy-4,8,12-trimethylcyclotetradec-7-en-1-yl]prop-2-enoate

methyl 2-[(1S,3S,4R,7E,11R,12S)-3,4,11,12-tetrahydroxy-4,8,12-trimethylcyclotetradec-7-en-1-yl]prop-2-enoate (PubChem CID 10572099) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is methyl 2-[(1S,3S,4R,7E,11R,12S)-3,4,11,12-tetrahydroxy-4,8,12-trimethylcyclotetradec-7-en-1-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1S,3S,4R,7E,11R,12S)-3,4,11,12-tetrahydroxy-4,8,12-trimethylcyclotetradec-7-en-1-yl]prop-2-enoate
PubChem CID10572099
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Namemethyl 2-[(1S,3S,4R,7E,11R,12S)-3,4,11,12-tetrahydroxy-4,8,12-trimethylcyclotetradec-7-en-1-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H]1CC[C@](C)(O)[C@H](O)CC/C(C)=C/CC[C@@](C)(O)[C@@H](O)C1
InChIInChI=1S/C21H36O6/c1-14-7-6-11-20(3,25)18(23)13-16(15(2)19(24)27-5)10-12-21(4,26)17(22)9-8-14/h7,16-18,22-23,25-26H,2,6,8-13H2,1,3-5H3/b14-7+/t16-,17+,18-,20+,21-/m0/s1
InChIKeyXVIUENHSSMFKJB-SQAKYKOPSA-N
XLogP2.25
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,3S,4R,7E,11R,12S)-3,4,11,12-tetrahydroxy-4,8,12-trimethylcyclotetradec-7-en-1-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(1S,3S,4R,7E,11R,12S)-3,4,11,12-tetrahydroxy-4,8,12-trimethylcyclotetradec-7-en-1-yl]prop-2-enoate (CID 10572099) is methyl 2-[(1S,3S,4R,7E,11R,12S)-3,4,11,12-tetrahydroxy-4,8,12-trimethylcyclotetradec-7-en-1-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1S,3S,4R,7E,11R,12S)-3,4,11,12-tetrahydroxy-4,8,12-trimethylcyclotetradec-7-en-1-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1S,3S,4R,7E,11R,12S)-3,4,11,12-tetrahydroxy-4,8,12-trimethylcyclotetradec-7-en-1-yl]prop-2-enoate is C=C(C(=O)OC)[C@H]1CC[C@](C)(O)[C@H](O)CC/C(C)=C/CC[C@@](C)(O)[C@@H](O)C1.
What is the InChIKey of methyl 2-[(1S,3S,4R,7E,11R,12S)-3,4,11,12-tetrahydroxy-4,8,12-trimethylcyclotetradec-7-en-1-yl]prop-2-enoate?
The InChIKey is XVIUENHSSMFKJB-SQAKYKOPSA-N. The full InChI is InChI=1S/C21H36O6/c1-14-7-6-11-20(3,25)18(23)13-16(15(2)19(24)27-5)10-12-21(4,26)17(22)9-8-14/h7,16-18,22-23,25-26H,2,6,8-13H2,1,3-5H3/b14-7+/t16-,17+,18-,20+,21-/m0/s1.
What are the key properties of methyl 2-[(1S,3S,4R,7E,11R,12S)-3,4,11,12-tetrahydroxy-4,8,12-trimethylcyclotetradec-7-en-1-yl]prop-2-enoate?
methyl 2-[(1S,3S,4R,7E,11R,12S)-3,4,11,12-tetrahydroxy-4,8,12-trimethylcyclotetradec-7-en-1-yl]prop-2-enoate has a molecular weight of 384.51 g/mol, XLogP of 2.25, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,3S,4R,7E,11R,12S)-3,4,11,12-tetrahydroxy-4,8,12-trimethylcyclotetradec-7-en-1-yl]prop-2-enoate is sourced from PubChem (CID 10572099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).