butyl 3-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate

C29H42BClO7S — CID 90276176

IUPACbutyl 3-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate
SMILESCCCCOC(=O)c1c(SC)ccc(C[C@@H](Cl)B2OC3CC4CC(C4(C)C)[C@]3(C)O2)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C29H42BClO7S/c1-9-10-13-34-25(32)23-19(39-8)12-11-17(24(23)35-26(33)36-27(2,3)4)14-22(31)30-37-21-16-18-15-20(28(18,5)6)29(21,7)38-30/h11-12,18,20-22H,9-10,13-16H2,1-8H3/t18?,20?,21?,22-,29+/m1/s1
InChIKeyODVKEETUFFPOGD-VVAYEURQSA-N
MW580.98 g/mol
LogP7.10
Rot. Bonds9

About butyl 3-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate

butyl 3-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate (PubChem CID 90276176) has the molecular formula C29H42BClO7S and a molecular weight of 580.98 g/mol. Its IUPAC name is butyl 3-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate.

Molecular Properties

Compound Namebutyl 3-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate
PubChem CID90276176
Molecular FormulaC29H42BClO7S
Molecular Weight580.98 g/mol
Exact Mass580.24
IUPAC Namebutyl 3-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate
SMILESCCCCOC(=O)c1c(SC)ccc(C[C@@H](Cl)B2OC3CC4CC(C4(C)C)[C@]3(C)O2)c1OC(=O)OC(C)(C)C
InChIInChI=1S/C29H42BClO7S/c1-9-10-13-34-25(32)23-19(39-8)12-11-17(24(23)35-26(33)36-27(2,3)4)14-22(31)30-37-21-16-18-15-20(28(18,5)6)29(21,7)38-30/h11-12,18,20-22H,9-10,13-16H2,1-8H3/t18?,20?,21?,22-,29+/m1/s1
InChIKeyODVKEETUFFPOGD-VVAYEURQSA-N
XLogP7.10
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.98
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze butyl 3-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate?
The IUPAC name of butyl 3-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate (CID 90276176) is butyl 3-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate.
What is the SMILES notation for butyl 3-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate?
The canonical SMILES for butyl 3-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate is CCCCOC(=O)c1c(SC)ccc(C[C@@H](Cl)B2OC3CC4CC(C4(C)C)[C@]3(C)O2)c1OC(=O)OC(C)(C)C.
What is the InChIKey of butyl 3-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate?
The InChIKey is ODVKEETUFFPOGD-VVAYEURQSA-N. The full InChI is InChI=1S/C29H42BClO7S/c1-9-10-13-34-25(32)23-19(39-8)12-11-17(24(23)35-26(33)36-27(2,3)4)14-22(31)30-37-21-16-18-15-20(28(18,5)6)29(21,7)38-30/h11-12,18,20-22H,9-10,13-16H2,1-8H3/t18?,20?,21?,22-,29+/m1/s1.
What are the key properties of butyl 3-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate?
butyl 3-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate has a molecular weight of 580.98 g/mol, XLogP of 7.10, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[(2S)-2-chloro-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-6-methylsulfanylbenzoate is sourced from PubChem (CID 90276176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).