(1S,2S,6R,8S)-4-[(1S)-1-chloro-3-(1,3-dioxolan-2-yl)propyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

C16H26BClO4 — CID 10735083

IUPAC(1S,2S,6R,8S)-4-[(1S)-1-chloro-3-(1,3-dioxolan-2-yl)propyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](Cl)CCC4OCCO4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C16H26BClO4/c1-15(2)10-8-11(15)16(3)12(9-10)21-17(22-16)13(18)4-5-14-19-6-7-20-14/h10-14H,4-9H2,1-3H3/t10-,11-,12+,13+,16-/m0/s1
InChIKeyZPWQJVHOBWPUPW-WKIHFJMMSA-N
MW328.65 g/mol
LogP3.01
Rot. Bonds4

About (1S,2S,6R,8S)-4-[(1S)-1-chloro-3-(1,3-dioxolan-2-yl)propyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

(1S,2S,6R,8S)-4-[(1S)-1-chloro-3-(1,3-dioxolan-2-yl)propyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 10735083) has the molecular formula C16H26BClO4 and a molecular weight of 328.65 g/mol. Its IUPAC name is (1S,2S,6R,8S)-4-[(1S)-1-chloro-3-(1,3-dioxolan-2-yl)propyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name(1S,2S,6R,8S)-4-[(1S)-1-chloro-3-(1,3-dioxolan-2-yl)propyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID10735083
Molecular FormulaC16H26BClO4
Molecular Weight328.65 g/mol
Exact Mass328.16
IUPAC Name(1S,2S,6R,8S)-4-[(1S)-1-chloro-3-(1,3-dioxolan-2-yl)propyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCC1(C)[C@@H]2C[C@H]3OB([C@H](Cl)CCC4OCCO4)O[C@@]3(C)[C@H]1C2
InChIInChI=1S/C16H26BClO4/c1-15(2)10-8-11(15)16(3)12(9-10)21-17(22-16)13(18)4-5-14-19-6-7-20-14/h10-14H,4-9H2,1-3H3/t10-,11-,12+,13+,16-/m0/s1
InChIKeyZPWQJVHOBWPUPW-WKIHFJMMSA-N
XLogP3.01
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.65
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,6R,8S)-4-[(1S)-1-chloro-2,2-dideuterio-3-methylbutyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 153426248
tert-butyl-[(4S)-4-chloro-4-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butoxy]-dimethylsilane
CID 132586884
(2S,6R)-4-[(1S)-1-chloro-2-methylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 59041458
[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanediamine
CID 149128780
(1S,2S,6R,8S)-4-[(1S)-1-chloroprop-2-enyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 135048140
(1S,2S,6R,8S)-4-(1-chloro-1-deuterio-3-methylbutyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 153426245
4-[(1R)-1-chlorohept-6-enyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;4-hex-5-enyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 158243683
tert-butyl (3S,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-chloro-6-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexanoate
CID 153431387
4-amino-4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol
CID 70266279
(2S,6R)-4-[(1S)-1-chloro-3-methylbutyl]-2,11,11-trimethyl-3,5-dioxa-4-boratricyclo[6.2.1.02,6]undecane
CID 143005405
(1R)-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
CID 58021886
(1R)-N-chloro-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 90165197

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,8S)-4-[(1S)-1-chloro-3-(1,3-dioxolan-2-yl)propyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of (1S,2S,6R,8S)-4-[(1S)-1-chloro-3-(1,3-dioxolan-2-yl)propyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 10735083) is (1S,2S,6R,8S)-4-[(1S)-1-chloro-3-(1,3-dioxolan-2-yl)propyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.
What is the SMILES notation for (1S,2S,6R,8S)-4-[(1S)-1-chloro-3-(1,3-dioxolan-2-yl)propyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for (1S,2S,6R,8S)-4-[(1S)-1-chloro-3-(1,3-dioxolan-2-yl)propyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is CC1(C)[C@@H]2C[C@H]3OB([C@H](Cl)CCC4OCCO4)O[C@@]3(C)[C@H]1C2.
What is the InChIKey of (1S,2S,6R,8S)-4-[(1S)-1-chloro-3-(1,3-dioxolan-2-yl)propyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is ZPWQJVHOBWPUPW-WKIHFJMMSA-N. The full InChI is InChI=1S/C16H26BClO4/c1-15(2)10-8-11(15)16(3)12(9-10)21-17(22-16)13(18)4-5-14-19-6-7-20-14/h10-14H,4-9H2,1-3H3/t10-,11-,12+,13+,16-/m0/s1.
What are the key properties of (1S,2S,6R,8S)-4-[(1S)-1-chloro-3-(1,3-dioxolan-2-yl)propyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
(1S,2S,6R,8S)-4-[(1S)-1-chloro-3-(1,3-dioxolan-2-yl)propyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 328.65 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,8S)-4-[(1S)-1-chloro-3-(1,3-dioxolan-2-yl)propyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 10735083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).