methyl 2-[(1R,3S,6E,10R,11E,14R)-10-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,11-dien-3-yl]prop-2-enoate

C21H32O4 — CID 5470288

IUPACmethyl 2-[(1R,3S,6E,10R,11E,14R)-10-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,11-dien-3-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H]1CC/C(C)=C/CC[C@@](C)(O)/C=C/C[C@@]2(C)O[C@@H]2C1
InChIInChI=1S/C21H32O4/c1-15-8-6-11-20(3,23)12-7-13-21(4)18(25-21)14-17(10-9-15)16(2)19(22)24-5/h7-8,12,17-18,23H,2,6,9-11,13-14H2,1,3-5H3/b12-7+,15-8+/t17-,18+,20+,21+/m0/s1
InChIKeyHRPMNAKVKOFOIM-QLVRTIADSA-N
MW348.48 g/mol
LogP4.10
Rot. Bonds2

About methyl 2-[(1R,3S,6E,10R,11E,14R)-10-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,11-dien-3-yl]prop-2-enoate

methyl 2-[(1R,3S,6E,10R,11E,14R)-10-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,11-dien-3-yl]prop-2-enoate (PubChem CID 5470288) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is methyl 2-[(1R,3S,6E,10R,11E,14R)-10-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,11-dien-3-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(1R,3S,6E,10R,11E,14R)-10-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,11-dien-3-yl]prop-2-enoate
PubChem CID5470288
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namemethyl 2-[(1R,3S,6E,10R,11E,14R)-10-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,11-dien-3-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@H]1CC/C(C)=C/CC[C@@](C)(O)/C=C/C[C@@]2(C)O[C@@H]2C1
InChIInChI=1S/C21H32O4/c1-15-8-6-11-20(3,23)12-7-13-21(4)18(25-21)14-17(10-9-15)16(2)19(22)24-5/h7-8,12,17-18,23H,2,6,9-11,13-14H2,1,3-5H3/b12-7+,15-8+/t17-,18+,20+,21+/m0/s1
InChIKeyHRPMNAKVKOFOIM-QLVRTIADSA-N
XLogP4.10
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-[(1R,3S,6E,10R,11E,14R)-10-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,11-dien-3-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,3S,6E,10R,11E,14R)-10-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,11-dien-3-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(1R,3S,6E,10R,11E,14R)-10-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,11-dien-3-yl]prop-2-enoate (CID 5470288) is methyl 2-[(1R,3S,6E,10R,11E,14R)-10-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,11-dien-3-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(1R,3S,6E,10R,11E,14R)-10-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,11-dien-3-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(1R,3S,6E,10R,11E,14R)-10-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,11-dien-3-yl]prop-2-enoate is C=C(C(=O)OC)[C@H]1CC/C(C)=C/CC[C@@](C)(O)/C=C/C[C@@]2(C)O[C@@H]2C1.
What is the InChIKey of methyl 2-[(1R,3S,6E,10R,11E,14R)-10-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,11-dien-3-yl]prop-2-enoate?
The InChIKey is HRPMNAKVKOFOIM-QLVRTIADSA-N. The full InChI is InChI=1S/C21H32O4/c1-15-8-6-11-20(3,23)12-7-13-21(4)18(25-21)14-17(10-9-15)16(2)19(22)24-5/h7-8,12,17-18,23H,2,6,9-11,13-14H2,1,3-5H3/b12-7+,15-8+/t17-,18+,20+,21+/m0/s1.
What are the key properties of methyl 2-[(1R,3S,6E,10R,11E,14R)-10-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,11-dien-3-yl]prop-2-enoate?
methyl 2-[(1R,3S,6E,10R,11E,14R)-10-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,11-dien-3-yl]prop-2-enoate has a molecular weight of 348.48 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,3S,6E,10R,11E,14R)-10-hydroxy-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,11-dien-3-yl]prop-2-enoate is sourced from PubChem (CID 5470288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).