methyl 1-[(1S,4E,9S,10S,11R,12S,14R)-10,14-dihydroxy-1,5,9-trimethyl-15-oxabicyclo[9.3.1]pentadec-4-en-12-yl]cyclopropane-1-carboxylate

C22H36O5 — CID 5469632

IUPACmethyl 1-[(1S,4E,9S,10S,11R,12S,14R)-10,14-dihydroxy-1,5,9-trimethyl-15-oxabicyclo[9.3.1]pentadec-4-en-12-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1([C@@H]2C[C@@H](O)[C@]3(C)CC/C=C(\C)CCC[C@H](C)[C@H](O)[C@@H]2O3)CC1
InChIInChI=1S/C22H36O5/c1-14-7-5-9-15(2)18(24)19-16(22(11-12-22)20(25)26-4)13-17(23)21(3,27-19)10-6-8-14/h8,15-19,23-24H,5-7,9-13H2,1-4H3/b14-8+/t15-,16+,17+,18-,19+,21-/m0/s1
InChIKeyKHHOOLUXFFPRTF-AHBGHTJRSA-N
MW380.53 g/mol
LogP3.37
Rot. Bonds2

About methyl 1-[(1S,4E,9S,10S,11R,12S,14R)-10,14-dihydroxy-1,5,9-trimethyl-15-oxabicyclo[9.3.1]pentadec-4-en-12-yl]cyclopropane-1-carboxylate

methyl 1-[(1S,4E,9S,10S,11R,12S,14R)-10,14-dihydroxy-1,5,9-trimethyl-15-oxabicyclo[9.3.1]pentadec-4-en-12-yl]cyclopropane-1-carboxylate (PubChem CID 5469632) has the molecular formula C22H36O5 and a molecular weight of 380.53 g/mol. Its IUPAC name is methyl 1-[(1S,4E,9S,10S,11R,12S,14R)-10,14-dihydroxy-1,5,9-trimethyl-15-oxabicyclo[9.3.1]pentadec-4-en-12-yl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(1S,4E,9S,10S,11R,12S,14R)-10,14-dihydroxy-1,5,9-trimethyl-15-oxabicyclo[9.3.1]pentadec-4-en-12-yl]cyclopropane-1-carboxylate
PubChem CID5469632
Molecular FormulaC22H36O5
Molecular Weight380.53 g/mol
Exact Mass380.26
IUPAC Namemethyl 1-[(1S,4E,9S,10S,11R,12S,14R)-10,14-dihydroxy-1,5,9-trimethyl-15-oxabicyclo[9.3.1]pentadec-4-en-12-yl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1([C@@H]2C[C@@H](O)[C@]3(C)CC/C=C(\C)CCC[C@H](C)[C@H](O)[C@@H]2O3)CC1
InChIInChI=1S/C22H36O5/c1-14-7-5-9-15(2)18(24)19-16(22(11-12-22)20(25)26-4)13-17(23)21(3,27-19)10-6-8-14/h8,15-19,23-24H,5-7,9-13H2,1-4H3/b14-8+/t15-,16+,17+,18-,19+,21-/m0/s1
InChIKeyKHHOOLUXFFPRTF-AHBGHTJRSA-N
XLogP3.37
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 1-[(1S,4E,9S,10S,11R,12S,14R)-10,14-dihydroxy-1,5,9-trimethyl-15-oxabicyclo[9.3.1]pentadec-4-en-12-yl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(1S,4E,9S,10S,11R,12S,14R)-10,14-dihydroxy-1,5,9-trimethyl-15-oxabicyclo[9.3.1]pentadec-4-en-12-yl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[(1S,4E,9S,10S,11R,12S,14R)-10,14-dihydroxy-1,5,9-trimethyl-15-oxabicyclo[9.3.1]pentadec-4-en-12-yl]cyclopropane-1-carboxylate (CID 5469632) is methyl 1-[(1S,4E,9S,10S,11R,12S,14R)-10,14-dihydroxy-1,5,9-trimethyl-15-oxabicyclo[9.3.1]pentadec-4-en-12-yl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[(1S,4E,9S,10S,11R,12S,14R)-10,14-dihydroxy-1,5,9-trimethyl-15-oxabicyclo[9.3.1]pentadec-4-en-12-yl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[(1S,4E,9S,10S,11R,12S,14R)-10,14-dihydroxy-1,5,9-trimethyl-15-oxabicyclo[9.3.1]pentadec-4-en-12-yl]cyclopropane-1-carboxylate is COC(=O)C1([C@@H]2C[C@@H](O)[C@]3(C)CC/C=C(\C)CCC[C@H](C)[C@H](O)[C@@H]2O3)CC1.
What is the InChIKey of methyl 1-[(1S,4E,9S,10S,11R,12S,14R)-10,14-dihydroxy-1,5,9-trimethyl-15-oxabicyclo[9.3.1]pentadec-4-en-12-yl]cyclopropane-1-carboxylate?
The InChIKey is KHHOOLUXFFPRTF-AHBGHTJRSA-N. The full InChI is InChI=1S/C22H36O5/c1-14-7-5-9-15(2)18(24)19-16(22(11-12-22)20(25)26-4)13-17(23)21(3,27-19)10-6-8-14/h8,15-19,23-24H,5-7,9-13H2,1-4H3/b14-8+/t15-,16+,17+,18-,19+,21-/m0/s1.
What are the key properties of methyl 1-[(1S,4E,9S,10S,11R,12S,14R)-10,14-dihydroxy-1,5,9-trimethyl-15-oxabicyclo[9.3.1]pentadec-4-en-12-yl]cyclopropane-1-carboxylate?
methyl 1-[(1S,4E,9S,10S,11R,12S,14R)-10,14-dihydroxy-1,5,9-trimethyl-15-oxabicyclo[9.3.1]pentadec-4-en-12-yl]cyclopropane-1-carboxylate has a molecular weight of 380.53 g/mol, XLogP of 3.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(1S,4E,9S,10S,11R,12S,14R)-10,14-dihydroxy-1,5,9-trimethyl-15-oxabicyclo[9.3.1]pentadec-4-en-12-yl]cyclopropane-1-carboxylate is sourced from PubChem (CID 5469632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).