5-[(1S,2R,3S,11S)-11-[(S)-[(1R,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methylspiro[5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-ene-8,1'-cyclohexane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one

C36H51NO6 — CID 163075271

IUPAC5-[(1S,2R,3S,11S)-11-[(S)-[(1R,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methylspiro[5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-ene-8,1'-cyclohexane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one
SMILESCOC1=C(CO)C(=O)OC1=C1OC2=CC3(CCCCC3)CN3[C@H]([C@@H](O)[C@H]4C=CC[C@@H](C5CCCC5)C4)CCC[C@H]3[C@H]2[C@@H]1C
InChIInChI=1S/C36H51NO6/c1-22-30-27-14-9-15-28(31(39)25-13-8-12-24(18-25)23-10-4-5-11-23)37(27)21-36(16-6-3-7-17-36)19-29(30)42-32(22)34-33(41-2)26(20-38)35(40)43-34/h8,13,19,22-25,27-28,30-31,38-39H,3-7,9-12,14-18,20-21H2,1-2H3/t22-,24+,25-,27-,28-,30+,31-/m0/s1
InChIKeyFWQPMJKPTFVFSL-QHGVHAASSA-N
MW593.81 g/mol
LogP6.13
Rot. Bonds5

About 5-[(1S,2R,3S,11S)-11-[(S)-[(1R,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methylspiro[5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-ene-8,1'-cyclohexane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one

5-[(1S,2R,3S,11S)-11-[(S)-[(1R,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methylspiro[5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-ene-8,1'-cyclohexane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one (PubChem CID 163075271) has the molecular formula C36H51NO6 and a molecular weight of 593.81 g/mol. Its IUPAC name is 5-[(1S,2R,3S,11S)-11-[(S)-[(1R,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methylspiro[5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-ene-8,1'-cyclohexane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one.

Molecular Properties

Compound Name5-[(1S,2R,3S,11S)-11-[(S)-[(1R,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methylspiro[5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-ene-8,1'-cyclohexane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one
PubChem CID163075271
Molecular FormulaC36H51NO6
Molecular Weight593.81 g/mol
Exact Mass593.37
IUPAC Name5-[(1S,2R,3S,11S)-11-[(S)-[(1R,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methylspiro[5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-ene-8,1'-cyclohexane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one
SMILESCOC1=C(CO)C(=O)OC1=C1OC2=CC3(CCCCC3)CN3[C@H]([C@@H](O)[C@H]4C=CC[C@@H](C5CCCC5)C4)CCC[C@H]3[C@H]2[C@@H]1C
InChIInChI=1S/C36H51NO6/c1-22-30-27-14-9-15-28(31(39)25-13-8-12-24(18-25)23-10-4-5-11-23)37(27)21-36(16-6-3-7-17-36)19-29(30)42-32(22)34-33(41-2)26(20-38)35(40)43-34/h8,13,19,22-25,27-28,30-31,38-39H,3-7,9-12,14-18,20-21H2,1-2H3/t22-,24+,25-,27-,28-,30+,31-/m0/s1
InChIKeyFWQPMJKPTFVFSL-QHGVHAASSA-N
XLogP6.13
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.81
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[(1S,2R,3S,11S)-11-[(S)-[(1R,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methylspiro[5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-ene-8,1'-cyclohexane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2R,3S,11S)-11-[(S)-[(1R,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methylspiro[5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-ene-8,1'-cyclohexane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one?
The IUPAC name of 5-[(1S,2R,3S,11S)-11-[(S)-[(1R,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methylspiro[5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-ene-8,1'-cyclohexane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one (CID 163075271) is 5-[(1S,2R,3S,11S)-11-[(S)-[(1R,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methylspiro[5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-ene-8,1'-cyclohexane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one.
What is the SMILES notation for 5-[(1S,2R,3S,11S)-11-[(S)-[(1R,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methylspiro[5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-ene-8,1'-cyclohexane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one?
The canonical SMILES for 5-[(1S,2R,3S,11S)-11-[(S)-[(1R,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methylspiro[5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-ene-8,1'-cyclohexane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one is COC1=C(CO)C(=O)OC1=C1OC2=CC3(CCCCC3)CN3[C@H]([C@@H](O)[C@H]4C=CC[C@@H](C5CCCC5)C4)CCC[C@H]3[C@H]2[C@@H]1C.
What is the InChIKey of 5-[(1S,2R,3S,11S)-11-[(S)-[(1R,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methylspiro[5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-ene-8,1'-cyclohexane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one?
The InChIKey is FWQPMJKPTFVFSL-QHGVHAASSA-N. The full InChI is InChI=1S/C36H51NO6/c1-22-30-27-14-9-15-28(31(39)25-13-8-12-24(18-25)23-10-4-5-11-23)37(27)21-36(16-6-3-7-17-36)19-29(30)42-32(22)34-33(41-2)26(20-38)35(40)43-34/h8,13,19,22-25,27-28,30-31,38-39H,3-7,9-12,14-18,20-21H2,1-2H3/t22-,24+,25-,27-,28-,30+,31-/m0/s1.
What are the key properties of 5-[(1S,2R,3S,11S)-11-[(S)-[(1R,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methylspiro[5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-ene-8,1'-cyclohexane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one?
5-[(1S,2R,3S,11S)-11-[(S)-[(1R,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methylspiro[5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-ene-8,1'-cyclohexane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one has a molecular weight of 593.81 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2R,3S,11S)-11-[(S)-[(1R,5R)-5-cyclopentylcyclohex-2-en-1-yl]-hydroxymethyl]-3-methylspiro[5-oxa-10-azatricyclo[8.4.0.02,6]tetradec-6-ene-8,1'-cyclohexane]-4-ylidene]-3-(hydroxymethyl)-4-methoxyfuran-2-one is sourced from PubChem (CID 163075271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).