tert-butyl N-[(8S,9S)-8-cyclopent-2-en-1-yloxy-9-methyl-2-oxo-7-pentoxyoxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C29H49NO8 — CID 90259923

IUPACtert-butyl N-[(8S,9S)-8-cyclopent-2-en-1-yloxy-9-methyl-2-oxo-7-pentoxyoxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCCCCOC1CCCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC1C=CCC1
InChIInChI=1S/C29H49NO8/c1-9-10-13-19-34-23-18-14-17-22(25(31)35-20(2)24(23)36-21-15-11-12-16-21)30(26(32)37-28(3,4)5)27(33)38-29(6,7)8/h11,15,20-24H,9-10,12-14,16-19H2,1-8H3/t20-,21?,22?,23?,24-/m0/s1
InChIKeyPHLMPVMQOZIQTR-XDLYSNNKSA-N
MW539.71 g/mol
LogP6.32
Rot. Bonds8

About tert-butyl N-[(8S,9S)-8-cyclopent-2-en-1-yloxy-9-methyl-2-oxo-7-pentoxyoxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[(8S,9S)-8-cyclopent-2-en-1-yloxy-9-methyl-2-oxo-7-pentoxyoxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 90259923) has the molecular formula C29H49NO8 and a molecular weight of 539.71 g/mol. Its IUPAC name is tert-butyl N-[(8S,9S)-8-cyclopent-2-en-1-yloxy-9-methyl-2-oxo-7-pentoxyoxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(8S,9S)-8-cyclopent-2-en-1-yloxy-9-methyl-2-oxo-7-pentoxyoxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID90259923
Molecular FormulaC29H49NO8
Molecular Weight539.71 g/mol
Exact Mass539.35
IUPAC Nametert-butyl N-[(8S,9S)-8-cyclopent-2-en-1-yloxy-9-methyl-2-oxo-7-pentoxyoxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCCCCCOC1CCCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC1C=CCC1
InChIInChI=1S/C29H49NO8/c1-9-10-13-19-34-23-18-14-17-22(25(31)35-20(2)24(23)36-21-15-11-12-16-21)30(26(32)37-28(3,4)5)27(33)38-29(6,7)8/h11,15,20-24H,9-10,12-14,16-19H2,1-8H3/t20-,21?,22?,23?,24-/m0/s1
InChIKeyPHLMPVMQOZIQTR-XDLYSNNKSA-N
XLogP6.32
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.71
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3S,8S,9S,10S)-10-methyl-8,9-bis(2-methylprop-2-enoxy)-2-oxooxecan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121460502
[(3S,7S,8S,9S)-8-hydroxy-9-methyl-7-(2-methylprop-2-enoxy)-2-oxooxonan-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 90256241
[(2S,3S,4S,8S)-8-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methyl-3-(2-methylpropoxy)-9-oxooxonan-4-yl] cyclopentanecarboxylate
CID 86725046
tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 130204947
tert-butyl N-[8-(3-fluorophenoxy)-7-hydroxy-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123847637
tert-butyl N-[(3S,7S,8S,9S)-8-benzyl-9-methyl-2-oxo-7-propoxyoxonan-3-yl]carbamate
CID 118199379
tert-butyl N-[8-cyclopentyloxy-9-methyl-7-(3-methylbutyl)-2-oxooxonan-3-yl]-N-(methoxymethyl)carbamate
CID 123238923
tert-butyl N-[9-methyl-7-[[3-[[8-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-7-(2-methylpropoxy)-4-oxo-1,5-dioxonan-6-yl]methyl]cyclopentyl]methyl]-2-oxo-8-pentoxy-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123635497
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(3S)-2-oxooxolan-3-yl]carbamate
CID 11781588
[(3S,6S,7S,8S)-8-butoxy-6-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4-oxo-1,5-dioxecan-7-yl] 2-methylpropanoate
CID 153077461
tert-butyl N-[9-methyl-8-(2-methylpropoxy)-2-oxo-7-(2,2,2-trifluoroethyl)-1,5-dioxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123497848
tert-butyl N-(7-benzyl-8-hydroxy-9-methyl-2-oxo-1,5-dioxonan-3-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 123430788

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(8S,9S)-8-cyclopent-2-en-1-yloxy-9-methyl-2-oxo-7-pentoxyoxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[(8S,9S)-8-cyclopent-2-en-1-yloxy-9-methyl-2-oxo-7-pentoxyoxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 90259923) is tert-butyl N-[(8S,9S)-8-cyclopent-2-en-1-yloxy-9-methyl-2-oxo-7-pentoxyoxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[(8S,9S)-8-cyclopent-2-en-1-yloxy-9-methyl-2-oxo-7-pentoxyoxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[(8S,9S)-8-cyclopent-2-en-1-yloxy-9-methyl-2-oxo-7-pentoxyoxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CCCCCOC1CCCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)O[C@@H](C)[C@@H]1OC1C=CCC1.
What is the InChIKey of tert-butyl N-[(8S,9S)-8-cyclopent-2-en-1-yloxy-9-methyl-2-oxo-7-pentoxyoxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is PHLMPVMQOZIQTR-XDLYSNNKSA-N. The full InChI is InChI=1S/C29H49NO8/c1-9-10-13-19-34-23-18-14-17-22(25(31)35-20(2)24(23)36-21-15-11-12-16-21)30(26(32)37-28(3,4)5)27(33)38-29(6,7)8/h11,15,20-24H,9-10,12-14,16-19H2,1-8H3/t20-,21?,22?,23?,24-/m0/s1.
What are the key properties of tert-butyl N-[(8S,9S)-8-cyclopent-2-en-1-yloxy-9-methyl-2-oxo-7-pentoxyoxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[(8S,9S)-8-cyclopent-2-en-1-yloxy-9-methyl-2-oxo-7-pentoxyoxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 539.71 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(8S,9S)-8-cyclopent-2-en-1-yloxy-9-methyl-2-oxo-7-pentoxyoxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 90259923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).