methyl (1R,4Z,6E,10R,11E,14S)-10-hydroxy-10,14-dimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,11-triene-4-carboxylate

C21H32O4 — CID 71520811

IUPACmethyl (1R,4Z,6E,10R,11E,14S)-10-hydroxy-10,14-dimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,11-triene-4-carboxylate
SMILESCOC(=O)/C1=C\C=C(\C(C)C)CC[C@@](C)(O)/C=C/C[C@]2(C)O[C@@H]2CC1
InChIInChI=1S/C21H32O4/c1-15(2)16-7-8-17(19(22)24-5)9-10-18-21(4,25-18)13-6-12-20(3,23)14-11-16/h6-8,12,15,18,23H,9-11,13-14H2,1-5H3/b12-6+,16-7+,17-8-/t18-,20+,21+/m1/s1
InChIKeyBVJUMQYSTBMEPO-QMGVNSBISA-N
MW348.48 g/mol
LogP4.10
Rot. Bonds2

About methyl (1R,4Z,6E,10R,11E,14S)-10-hydroxy-10,14-dimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,11-triene-4-carboxylate

methyl (1R,4Z,6E,10R,11E,14S)-10-hydroxy-10,14-dimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,11-triene-4-carboxylate (PubChem CID 71520811) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is methyl (1R,4Z,6E,10R,11E,14S)-10-hydroxy-10,14-dimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,11-triene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4Z,6E,10R,11E,14S)-10-hydroxy-10,14-dimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,11-triene-4-carboxylate
PubChem CID71520811
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namemethyl (1R,4Z,6E,10R,11E,14S)-10-hydroxy-10,14-dimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,11-triene-4-carboxylate
SMILESCOC(=O)/C1=C\C=C(\C(C)C)CC[C@@](C)(O)/C=C/C[C@]2(C)O[C@@H]2CC1
InChIInChI=1S/C21H32O4/c1-15(2)16-7-8-17(19(22)24-5)9-10-18-21(4,25-18)13-6-12-20(3,23)14-11-16/h6-8,12,15,18,23H,9-11,13-14H2,1-5H3/b12-6+,16-7+,17-8-/t18-,20+,21+/m1/s1
InChIKeyBVJUMQYSTBMEPO-QMGVNSBISA-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': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl (1R,4Z,6E,10R,11E,14S)-10-hydroxy-10,14-dimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,11-triene-4-carboxylate with MolForge

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Related Compounds

dimethyl (1R,4E,6Z,10Z,14S)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate
CID 101427087
dimethyl (1R,4Z,6E,10Z,14R)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate
CID 11749222
dimethyl (1R,4Z,6E,10E,14R)-14-methyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-triene-4,10-dicarboxylate
CID 162939114
methyl (1S,5Z,7E)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate
CID 73350688
(1R,3R,5S,7Z,9R,13R)-9-hydroxy-5,9,13-trimethyl-16-methylidene-4,14-dioxatricyclo[11.3.2.03,5]octadec-7-ene-12,15-dione
CID 177490666
methyl (1R,5Z,7Z)-1-methyl-2,16-dioxo-8-propan-2-yl-15-oxabicyclo[9.3.2]hexadeca-5,7,11-triene-5-carboxylate
CID 162965491
(4E,8Z,10Z)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-trien-7-ol
CID 20847666
methyl 2-[(1R,4E,6E,10E,14R)-4,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-4,6,10-trien-7-yl]propanoate
CID 10544586
(1R,4S,8Z,10E,14S)-4,8,14-trimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-6-one
CID 162969456
acetyl 4-propan-2-ylcyclohexa-1,3-diene-1-carboxylate
CID 23079627
methyl (1S,14S)-8-(2-hydroxypropan-2-yl)-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylate
CID 162885060
[(1S,4S,8E,10E,14S)-8,14-dimethyl-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-8,10-dien-4-yl]methanol
CID 155526464

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4Z,6E,10R,11E,14S)-10-hydroxy-10,14-dimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,11-triene-4-carboxylate?
The IUPAC name of methyl (1R,4Z,6E,10R,11E,14S)-10-hydroxy-10,14-dimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,11-triene-4-carboxylate (CID 71520811) is methyl (1R,4Z,6E,10R,11E,14S)-10-hydroxy-10,14-dimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,11-triene-4-carboxylate.
What is the SMILES notation for methyl (1R,4Z,6E,10R,11E,14S)-10-hydroxy-10,14-dimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,11-triene-4-carboxylate?
The canonical SMILES for methyl (1R,4Z,6E,10R,11E,14S)-10-hydroxy-10,14-dimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,11-triene-4-carboxylate is COC(=O)/C1=C\C=C(\C(C)C)CC[C@@](C)(O)/C=C/C[C@]2(C)O[C@@H]2CC1.
What is the InChIKey of methyl (1R,4Z,6E,10R,11E,14S)-10-hydroxy-10,14-dimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,11-triene-4-carboxylate?
The InChIKey is BVJUMQYSTBMEPO-QMGVNSBISA-N. The full InChI is InChI=1S/C21H32O4/c1-15(2)16-7-8-17(19(22)24-5)9-10-18-21(4,25-18)13-6-12-20(3,23)14-11-16/h6-8,12,15,18,23H,9-11,13-14H2,1-5H3/b12-6+,16-7+,17-8-/t18-,20+,21+/m1/s1.
What are the key properties of methyl (1R,4Z,6E,10R,11E,14S)-10-hydroxy-10,14-dimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,11-triene-4-carboxylate?
methyl (1R,4Z,6E,10R,11E,14S)-10-hydroxy-10,14-dimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,11-triene-4-carboxylate 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 (1R,4Z,6E,10R,11E,14S)-10-hydroxy-10,14-dimethyl-7-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,6,11-triene-4-carboxylate is sourced from PubChem (CID 71520811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).