4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol

C14H25BO3 — CID 143786473

IUPAC4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol
SMILESCC1(C)C2C[C@H]1CC1OB(CCCCO)O[C@]12C
InChIInChI=1S/C14H25BO3/c1-13(2)10-8-11(13)14(3)12(9-10)17-15(18-14)6-4-5-7-16/h10-12,16H,4-9H2,1-3H3/t10-,11?,12?,14-/m0/s1
InChIKeyZIMISJPDDHQJQW-BBCYWQGDSA-N
MW252.16 g/mol
LogP2.49
Rot. Bonds4

About 4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol

4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol (PubChem CID 143786473) has the molecular formula C14H25BO3 and a molecular weight of 252.16 g/mol. Its IUPAC name is 4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol
PubChem CID143786473
Molecular FormulaC14H25BO3
Molecular Weight252.16 g/mol
Exact Mass252.19
IUPAC Name4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol
SMILESCC1(C)C2C[C@H]1CC1OB(CCCCO)O[C@]12C
InChIInChI=1S/C14H25BO3/c1-13(2)10-8-11(13)14(3)12(9-10)17-15(18-14)6-4-5-7-16/h10-12,16H,4-9H2,1-3H3/t10-,11?,12?,14-/m0/s1
InChIKeyZIMISJPDDHQJQW-BBCYWQGDSA-N
XLogP2.49
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol with MolForge

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Related Compounds

(1S,2S,6R,8S)-4-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 11357526
(2S,6R)-4-(5-bromopentyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 145107297
(1S,2S,8S)-4-(3-chloropropyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 134978967
2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 91667190
4,4-dimethyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-3-one
CID 149483739
(5S)-5-amino-5-[(1R,2R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-ol
CID 70267328
(2S)-2,9,9-trimethyl-4-[(Z)-3-methylidenehex-4-enyl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 145157440
(2S,3R)-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid
CID 155793309
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
3-[2-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethylsulfanyl]propanoic acid
CID 134903261
(2S,3R)-3-methyl-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid
CID 155793077
(1S,2S,6S,8S)-2,9,9-trimethyl-4-(3,5,5-trimethylhexyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 90046254

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol?
The IUPAC name of 4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol (CID 143786473) is 4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol.
What is the SMILES notation for 4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol?
The canonical SMILES for 4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol is CC1(C)C2C[C@H]1CC1OB(CCCCO)O[C@]12C.
What is the InChIKey of 4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol?
The InChIKey is ZIMISJPDDHQJQW-BBCYWQGDSA-N. The full InChI is InChI=1S/C14H25BO3/c1-13(2)10-8-11(13)14(3)12(9-10)17-15(18-14)6-4-5-7-16/h10-12,16H,4-9H2,1-3H3/t10-,11?,12?,14-/m0/s1.
What are the key properties of 4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol?
4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol has a molecular weight of 252.16 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol is sourced from PubChem (CID 143786473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).