tert-butyl 6-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate

C26H37BO7 — CID 153470764

IUPACtert-butyl 6-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate
SMILESCOc1c(B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)ccc(C2OCCCO2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C26H37BO7/c1-24(2,3)32-22(28)20-16(23-30-11-8-12-31-23)9-10-17(21(20)29-7)27-33-19-14-15-13-18(25(15,4)5)26(19,6)34-27/h9-10,15,18-19,23H,8,11-14H2,1-7H3/t15-,18-,19?,26-/m0/s1
InChIKeyGBGVRDUFPMOJHY-NLXZBFJOSA-N
MW472.39 g/mol
LogP4.02
Rot. Bonds4

About tert-butyl 6-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate

tert-butyl 6-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate (PubChem CID 153470764) has the molecular formula C26H37BO7 and a molecular weight of 472.39 g/mol. Its IUPAC name is tert-butyl 6-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 6-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate
PubChem CID153470764
Molecular FormulaC26H37BO7
Molecular Weight472.39 g/mol
Exact Mass472.26
IUPAC Nametert-butyl 6-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate
SMILESCOc1c(B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)ccc(C2OCCCO2)c1C(=O)OC(C)(C)C
InChIInChI=1S/C26H37BO7/c1-24(2,3)32-22(28)20-16(23-30-11-8-12-31-23)9-10-17(21(20)29-7)27-33-19-14-15-13-18(25(15,4)5)26(19,6)34-27/h9-10,15,18-19,23H,8,11-14H2,1-7H3/t15-,18-,19?,26-/m0/s1
InChIKeyGBGVRDUFPMOJHY-NLXZBFJOSA-N
XLogP4.02
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.39
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 6-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2,6-dimethoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;[2,4-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
CID 161491553
tert-butyl 5-fluoro-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate
CID 153470767
2-methoxy-3-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoic acid
CID 138111128
tert-butyl 2,3-difluoro-6-methoxy-5-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate
CID 153367847
4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 20612674
(1R,2R,6S,8R)-4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 91272784
methyl 3-phenylmethoxy-4-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)pyridine-2-carboxylate
CID 153353753
tert-butyl 5-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;tert-butyl 5-formyl-2-methoxy-3-[(2R,5Z)-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-4-oxo-5-phenylmethoxyimino-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]benzoate
CID 172960277
tert-butyl 2-methoxy-3-[2-[(4-oxo-4-phenylbutanoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
CID 140739773
tert-butyl 3-[(2R)-2-[bis(trimethylsilyl)amino]-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate
CID 70827713
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate
CID 90277163
tert-butyl 6-[1-[3-methoxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]cyclopropyl]benzoate
CID 175293614

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate?
The IUPAC name of tert-butyl 6-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate (CID 153470764) is tert-butyl 6-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate.
What is the SMILES notation for tert-butyl 6-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate?
The canonical SMILES for tert-butyl 6-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate is COc1c(B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)ccc(C2OCCCO2)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate?
The InChIKey is GBGVRDUFPMOJHY-NLXZBFJOSA-N. The full InChI is InChI=1S/C26H37BO7/c1-24(2,3)32-22(28)20-16(23-30-11-8-12-31-23)9-10-17(21(20)29-7)27-33-19-14-15-13-18(25(15,4)5)26(19,6)34-27/h9-10,15,18-19,23H,8,11-14H2,1-7H3/t15-,18-,19?,26-/m0/s1.
What are the key properties of tert-butyl 6-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate?
tert-butyl 6-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate has a molecular weight of 472.39 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate is sourced from PubChem (CID 153470764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).