(1S,4Z,8E,10Z,14S)-11-methoxycarbonyl-1-methyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylic acid

C21H30O5 — CID 71770417

IUPAC(1S,4Z,8E,10Z,14S)-11-methoxycarbonyl-1-methyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylic acid
SMILESCOC(=O)/C1=C\C=C(\C(C)C)CC/C(C(=O)O)=C/CC[C@]2(C)O[C@H]2CC1
InChIInChI=1S/C21H30O5/c1-14(2)15-7-9-16(19(22)23)6-5-13-21(3)18(26-21)12-11-17(10-8-15)20(24)25-4/h6,8,10,14,18H,5,7,9,11-13H2,1-4H3,(H,22,23)/b15-8+,16-6-,17-10-/t18-,21-/m0/s1
InChIKeyMIIQIVJHZBLXCK-IPUQYOQZSA-N
MW362.47 g/mol
LogP4.19
Rot. Bonds3

About (1S,4Z,8E,10Z,14S)-11-methoxycarbonyl-1-methyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylic acid

(1S,4Z,8E,10Z,14S)-11-methoxycarbonyl-1-methyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylic acid (PubChem CID 71770417) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (1S,4Z,8E,10Z,14S)-11-methoxycarbonyl-1-methyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4Z,8E,10Z,14S)-11-methoxycarbonyl-1-methyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylic acid
PubChem CID71770417
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(1S,4Z,8E,10Z,14S)-11-methoxycarbonyl-1-methyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylic acid
SMILESCOC(=O)/C1=C\C=C(\C(C)C)CC/C(C(=O)O)=C/CC[C@]2(C)O[C@H]2CC1
InChIInChI=1S/C21H30O5/c1-14(2)15-7-9-16(19(22)23)6-5-13-21(3)18(26-21)12-11-17(10-8-15)20(24)25-4/h6,8,10,14,18H,5,7,9,11-13H2,1-4H3,(H,22,23)/b15-8+,16-6-,17-10-/t18-,21-/m0/s1
InChIKeyMIIQIVJHZBLXCK-IPUQYOQZSA-N
XLogP4.19
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4Z,8E,10Z,14S)-11-methoxycarbonyl-1-methyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4Z,8E,10Z,14S)-11-methoxycarbonyl-1-methyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylic acid?
The IUPAC name of (1S,4Z,8E,10Z,14S)-11-methoxycarbonyl-1-methyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylic acid (CID 71770417) is (1S,4Z,8E,10Z,14S)-11-methoxycarbonyl-1-methyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylic acid.
What is the SMILES notation for (1S,4Z,8E,10Z,14S)-11-methoxycarbonyl-1-methyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylic acid?
The canonical SMILES for (1S,4Z,8E,10Z,14S)-11-methoxycarbonyl-1-methyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylic acid is COC(=O)/C1=C\C=C(\C(C)C)CC/C(C(=O)O)=C/CC[C@]2(C)O[C@H]2CC1.
What is the InChIKey of (1S,4Z,8E,10Z,14S)-11-methoxycarbonyl-1-methyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylic acid?
The InChIKey is MIIQIVJHZBLXCK-IPUQYOQZSA-N. The full InChI is InChI=1S/C21H30O5/c1-14(2)15-7-9-16(19(22)23)6-5-13-21(3)18(26-21)12-11-17(10-8-15)20(24)25-4/h6,8,10,14,18H,5,7,9,11-13H2,1-4H3,(H,22,23)/b15-8+,16-6-,17-10-/t18-,21-/m0/s1.
What are the key properties of (1S,4Z,8E,10Z,14S)-11-methoxycarbonyl-1-methyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylic acid?
(1S,4Z,8E,10Z,14S)-11-methoxycarbonyl-1-methyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylic acid has a molecular weight of 362.47 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4Z,8E,10Z,14S)-11-methoxycarbonyl-1-methyl-8-propan-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carboxylic acid is sourced from PubChem (CID 71770417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).