[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[1-(hydroxymethyl)cyclopentyl]carbamate

C22H33NO6 — CID 126539140

IUPAC[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[1-(hydroxymethyl)cyclopentyl]carbamate
SMILESCOC1C(OC(=O)NC2(CO)CCCC2)CC[C@]23OC2C2(OC2CC=C(C)C)C13
InChIInChI=1S/C22H33NO6/c1-13(2)6-7-15-22(28-15)17-16(26-3)14(8-11-21(17)18(22)29-21)27-19(25)23-20(12-24)9-4-5-10-20/h6,14-18,24H,4-5,7-12H2,1-3H3,(H,23,25)/t14?,15?,16?,17?,18?,21-,22?/m1/s1
InChIKeyCYTMRHPFOGSBSY-MHIHQNDBSA-N
MW407.51 g/mol
LogP2.46
Rot. Bonds6

About [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[1-(hydroxymethyl)cyclopentyl]carbamate

[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[1-(hydroxymethyl)cyclopentyl]carbamate (PubChem CID 126539140) has the molecular formula C22H33NO6 and a molecular weight of 407.51 g/mol. Its IUPAC name is [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[1-(hydroxymethyl)cyclopentyl]carbamate.

Molecular Properties

Compound Name[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[1-(hydroxymethyl)cyclopentyl]carbamate
PubChem CID126539140
Molecular FormulaC22H33NO6
Molecular Weight407.51 g/mol
Exact Mass407.23
IUPAC Name[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[1-(hydroxymethyl)cyclopentyl]carbamate
SMILESCOC1C(OC(=O)NC2(CO)CCCC2)CC[C@]23OC2C2(OC2CC=C(C)C)C13
InChIInChI=1S/C22H33NO6/c1-13(2)6-7-15-22(28-15)17-16(26-3)14(8-11-21(17)18(22)29-21)27-19(25)23-20(12-24)9-4-5-10-20/h6,14-18,24H,4-5,7-12H2,1-3H3,(H,23,25)/t14?,15?,16?,17?,18?,21-,22?/m1/s1
InChIKeyCYTMRHPFOGSBSY-MHIHQNDBSA-N
XLogP2.46
TPSA92.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[(2-aminoacetyl)amino]cyclohexyl]carbamate
CID 118606133
[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[4-[[2-(fluoroamino)acetyl]amino]cyclohexyl]carbamate
CID 118606110
[(2R)-2-[[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl]oxycarbonylamino]-3-methylbutyl] N-[6-[(2-aminoacetyl)amino]hexyl]carbamate
CID 118606115
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-carbamoylcyclopentyl)carbamate
CID 44607356
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-piperidin-1-ylcarbamate
CID 14988889
[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate
CID 6517043
methyl (2S)-2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-3-methylbutanoate
CID 10138104
2-[2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]ethylamino]acetic acid
CID 142605936
[(3R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(6-aminohexyl)carbamate
CID 88870406
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate
CID 76815730
(2E,4E,6E,8E)-10-[[(3R,4R,5R,6S)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxy]-10-oxodeca-2,4,6,8-tetraenoic acid
CID 98126253
methyl (2R)-2-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonylamino]-4-methylpentanoate
CID 44606825

Frequently Asked Questions

What is the IUPAC name of [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[1-(hydroxymethyl)cyclopentyl]carbamate?
The IUPAC name of [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[1-(hydroxymethyl)cyclopentyl]carbamate (CID 126539140) is [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[1-(hydroxymethyl)cyclopentyl]carbamate.
What is the SMILES notation for [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[1-(hydroxymethyl)cyclopentyl]carbamate?
The canonical SMILES for [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[1-(hydroxymethyl)cyclopentyl]carbamate is COC1C(OC(=O)NC2(CO)CCCC2)CC[C@]23OC2C2(OC2CC=C(C)C)C13.
What is the InChIKey of [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[1-(hydroxymethyl)cyclopentyl]carbamate?
The InChIKey is CYTMRHPFOGSBSY-MHIHQNDBSA-N. The full InChI is InChI=1S/C22H33NO6/c1-13(2)6-7-15-22(28-15)17-16(26-3)14(8-11-21(17)18(22)29-21)27-19(25)23-20(12-24)9-4-5-10-20/h6,14-18,24H,4-5,7-12H2,1-3H3,(H,23,25)/t14?,15?,16?,17?,18?,21-,22?/m1/s1.
What are the key properties of [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[1-(hydroxymethyl)cyclopentyl]carbamate?
[(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[1-(hydroxymethyl)cyclopentyl]carbamate has a molecular weight of 407.51 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3'R)-5-methoxy-3'-(3-methylbut-2-enyl)spiro[9-oxatricyclo[4.3.0.01,8]nonane-7,2'-oxirane]-4-yl] N-[1-(hydroxymethyl)cyclopentyl]carbamate is sourced from PubChem (CID 126539140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).