methyl (5R)-5-[(1S,6Z,10Z,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]-3,4-dihydropyrazole-5-carboxylate

C22H34N2O3 — CID 23728684

IUPACmethyl (5R)-5-[(1S,6Z,10Z,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]-3,4-dihydropyrazole-5-carboxylate
SMILESCOC(=O)[C@]1(C2CC/C(C)=C\CC/C(C)=C\CC[C@@]3(C)O[C@H]3C2)CCN=N1
InChIInChI=1S/C22H34N2O3/c1-16-7-5-8-17(2)10-11-18(15-19-21(3,27-19)12-6-9-16)22(20(25)26-4)13-14-23-24-22/h8-9,18-19H,5-7,10-15H2,1-4H3/b16-9-,17-8-/t18?,19-,21+,22+/m0/s1
InChIKeyRXNXPTCDRORTMZ-MFKFEBGFSA-N
MW374.53 g/mol
LogP5.16
Rot. Bonds2

About methyl (5R)-5-[(1S,6Z,10Z,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]-3,4-dihydropyrazole-5-carboxylate

methyl (5R)-5-[(1S,6Z,10Z,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]-3,4-dihydropyrazole-5-carboxylate (PubChem CID 23728684) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is methyl (5R)-5-[(1S,6Z,10Z,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (5R)-5-[(1S,6Z,10Z,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]-3,4-dihydropyrazole-5-carboxylate
PubChem CID23728684
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Namemethyl (5R)-5-[(1S,6Z,10Z,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]-3,4-dihydropyrazole-5-carboxylate
SMILESCOC(=O)[C@]1(C2CC/C(C)=C\CC/C(C)=C\CC[C@@]3(C)O[C@H]3C2)CCN=N1
InChIInChI=1S/C22H34N2O3/c1-16-7-5-8-17(2)10-11-18(15-19-21(3,27-19)12-6-9-16)22(20(25)26-4)13-14-23-24-22/h8-9,18-19H,5-7,10-15H2,1-4H3/b16-9-,17-8-/t18?,19-,21+,22+/m0/s1
InChIKeyRXNXPTCDRORTMZ-MFKFEBGFSA-N
XLogP5.16
TPSA63.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.53
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (5R)-5-[(1S,6Z,10Z,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]-3,4-dihydropyrazole-5-carboxylate with MolForge

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Related Compounds

(1R,4Z,8Z,12S)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 93481800
(4Z)-1,5,9-trimethyl-13-oxabicyclo[10.1.0]trideca-4,8-diene
CID 139596542
methyl 2-[(1S,3R,6R,8R,11E,15S)-6,11,15-trimethyl-7,16-dioxatricyclo[13.1.0.06,8]hexadec-11-en-3-yl]prop-2-enoate
CID 163166931
1,5,9-trimethyl-12-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-4,8-diene
CID 73209089
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,4Z,8Z,12R,13R)-4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl] acetate
CID 162907877
(4,8,12,15,15-pentamethyl-14-oxabicyclo[11.2.1]hexadeca-4,8-dien-12-yl) acetate
CID 162907876
[(1S,3R,5S,8E,12E,14S,15S)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-14-yl] acetate
CID 10714459
[(3R,5S,8E,12E,14S,15S)-5,9,13-trimethyl-18-methylidene-17-oxo-4,16-dioxatricyclo[13.3.0.03,5]octadeca-8,12-dien-14-yl] acetate
CID 10362060
(1S,3R,6Z,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-one
CID 22525145
(1R,3R,5S,6E,10E,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-ol
CID 162884565
(1R,3S,5R,14R)-6,10,14-trimethyl-3-prop-1-en-2-yl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-5-ol
CID 162884566

Frequently Asked Questions

What is the IUPAC name of methyl (5R)-5-[(1S,6Z,10Z,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of methyl (5R)-5-[(1S,6Z,10Z,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]-3,4-dihydropyrazole-5-carboxylate (CID 23728684) is methyl (5R)-5-[(1S,6Z,10Z,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for methyl (5R)-5-[(1S,6Z,10Z,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for methyl (5R)-5-[(1S,6Z,10Z,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]-3,4-dihydropyrazole-5-carboxylate is COC(=O)[C@]1(C2CC/C(C)=C\CC/C(C)=C\CC[C@@]3(C)O[C@H]3C2)CCN=N1.
What is the InChIKey of methyl (5R)-5-[(1S,6Z,10Z,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is RXNXPTCDRORTMZ-MFKFEBGFSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-16-7-5-8-17(2)10-11-18(15-19-21(3,27-19)12-6-9-16)22(20(25)26-4)13-14-23-24-22/h8-9,18-19H,5-7,10-15H2,1-4H3/b16-9-,17-8-/t18?,19-,21+,22+/m0/s1.
What are the key properties of methyl (5R)-5-[(1S,6Z,10Z,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]-3,4-dihydropyrazole-5-carboxylate?
methyl (5R)-5-[(1S,6Z,10Z,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 374.53 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5R)-5-[(1S,6Z,10Z,14R)-6,10,14-trimethyl-15-oxabicyclo[12.1.0]pentadeca-6,10-dien-3-yl]-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 23728684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).