tert-butyl (4R)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxylate;sulfane

C24H29ClO3S — CID 163882030

IUPACtert-butyl (4R)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxylate;sulfane
SMILESCC(C)(C)OC(=O)c1ccc2c(c1)CC[C@@]1(CCCc3cc(Cl)ccc31)CO2.S
InChIInChI=1S/C24H27ClO3.H2S/c1-23(2,3)28-22(26)18-6-9-21-17(13-18)10-12-24(15-27-21)11-4-5-16-14-19(25)7-8-20(16)24;/h6-9,13-14H,4-5,10-12,15H2,1-3H3;1H2/t24-;/m0./s1
InChIKeyPUBNBKXJWHUGMM-JIDHJSLPSA-N
MW433.01 g/mol
LogP6.01
Rot. Bonds1

About tert-butyl (4R)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxylate;sulfane

tert-butyl (4R)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxylate;sulfane (PubChem CID 163882030) has the molecular formula C24H29ClO3S and a molecular weight of 433.01 g/mol. Its IUPAC name is tert-butyl (4R)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxylate;sulfane.

Molecular Properties

Compound Nametert-butyl (4R)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxylate;sulfane
PubChem CID163882030
Molecular FormulaC24H29ClO3S
Molecular Weight433.01 g/mol
Exact Mass432.15
IUPAC Nametert-butyl (4R)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxylate;sulfane
SMILESCC(C)(C)OC(=O)c1ccc2c(c1)CC[C@@]1(CCCc3cc(Cl)ccc31)CO2.S
InChIInChI=1S/C24H27ClO3.H2S/c1-23(2,3)28-22(26)18-6-9-21-17(13-18)10-12-24(15-27-21)11-4-5-16-14-19(25)7-8-20(16)24;/h6-9,13-14H,4-5,10-12,15H2,1-3H3;1H2/t24-;/m0./s1
InChIKeyPUBNBKXJWHUGMM-JIDHJSLPSA-N
XLogP6.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.01
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 118916780
tert-butyl 7-chloro-5'-[[(1S,2S)-2-(hydroxymethyl)-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665830
tert-butyl 7-chloro-5'-[[(1R,2S)-2-(hydroxymethyl)-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166666115
tert-butyl 7-chloro-5'-[[(1R,2R)-2-formyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665404
tert-butyl (4S)-7-chloro-5'-[[(1S,2R)-2-methoxycarbonyl-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 157274602
tert-butyl 7-chloro-5'-[[(1S,2S)-2-[(1R)-1-hydroxyprop-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665190
tert-butyl (4S)-7-chloro-5'-[[(1R,2S)-2-[(E)-3-ethoxy-3-oxoprop-1-enyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 162159072
tert-butyl (4S)-7-chloro-5'-[[(1S,2R)-2-[(1R)-1-hydroxybut-3-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 162245202
(4R)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxylic acid;[(4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 159903926
methyl 6-chlorospiro[1,2-dihydroindene-3,3'-4,5-dihydro-2H-1,5-benzoxazepine]-7'-carboxylate
CID 166666045
tert-butyl (4S)-7-chloro-5'-[[(1R,2R)-2-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-oxopropyl]cyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 158417562
tert-butyl (4S)-7-chloro-5'-[[(1S,2S)-2-[(E)-1-hydroxy-5-sulfamoylhex-2-enyl]-2-methylcyclobutyl]methyl]spiro[2,3-dihydro-1H-naphthalene-4,3'-2,4-dihydro-1,5-benzoxazepine]-7'-carboxylate
CID 166665120

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxylate;sulfane?
The IUPAC name of tert-butyl (4R)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxylate;sulfane (CID 163882030) is tert-butyl (4R)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxylate;sulfane.
What is the SMILES notation for tert-butyl (4R)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxylate;sulfane?
The canonical SMILES for tert-butyl (4R)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxylate;sulfane is CC(C)(C)OC(=O)c1ccc2c(c1)CC[C@@]1(CCCc3cc(Cl)ccc31)CO2.S.
What is the InChIKey of tert-butyl (4R)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxylate;sulfane?
The InChIKey is PUBNBKXJWHUGMM-JIDHJSLPSA-N. The full InChI is InChI=1S/C24H27ClO3.H2S/c1-23(2,3)28-22(26)18-6-9-21-17(13-18)10-12-24(15-27-21)11-4-5-16-14-19(25)7-8-20(16)24;/h6-9,13-14H,4-5,10-12,15H2,1-3H3;1H2/t24-;/m0./s1.
What are the key properties of tert-butyl (4R)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxylate;sulfane?
tert-butyl (4R)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxylate;sulfane has a molecular weight of 433.01 g/mol, XLogP of 6.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-7-chlorospiro[2,3-dihydro-1H-naphthalene-4,3'-4,5-dihydro-2H-1-benzoxepine]-7'-carboxylate;sulfane is sourced from PubChem (CID 163882030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).