(1S,2S,6S,8S)-2,9,9-trimethyl-4-(3,5,5-trimethylhexyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

C19H35BO2 — CID 90046254

IUPAC(1S,2S,6S,8S)-2,9,9-trimethyl-4-(3,5,5-trimethylhexyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCC(CCB1O[C@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)CC(C)(C)C
InChIInChI=1S/C19H35BO2/c1-13(12-17(2,3)4)8-9-20-21-16-11-14-10-15(18(14,5)6)19(16,7)22-20/h13-16H,8-12H2,1-7H3/t13?,14-,15-,16-,19-/m0/s1
InChIKeyVTYCQTUHCNFCQU-GEAMSBSCSA-N
MW306.30 g/mol
LogP5.18
Rot. Bonds4

About (1S,2S,6S,8S)-2,9,9-trimethyl-4-(3,5,5-trimethylhexyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

(1S,2S,6S,8S)-2,9,9-trimethyl-4-(3,5,5-trimethylhexyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 90046254) has the molecular formula C19H35BO2 and a molecular weight of 306.30 g/mol. Its IUPAC name is (1S,2S,6S,8S)-2,9,9-trimethyl-4-(3,5,5-trimethylhexyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name(1S,2S,6S,8S)-2,9,9-trimethyl-4-(3,5,5-trimethylhexyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID90046254
Molecular FormulaC19H35BO2
Molecular Weight306.30 g/mol
Exact Mass306.27
IUPAC Name(1S,2S,6S,8S)-2,9,9-trimethyl-4-(3,5,5-trimethylhexyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCC(CCB1O[C@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)CC(C)(C)C
InChIInChI=1S/C19H35BO2/c1-13(12-17(2,3)4)8-9-20-21-16-11-14-10-15(18(14,5)6)19(16,7)22-20/h13-16H,8-12H2,1-7H3/t13?,14-,15-,16-,19-/m0/s1
InChIKeyVTYCQTUHCNFCQU-GEAMSBSCSA-N
XLogP5.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.30
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,8S)-2,9,9-trimethyl-4-(3,5,5-trimethylhexyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of (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) is (1S,2S,6S,8S)-2,9,9-trimethyl-4-(3,5,5-trimethylhexyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.
What is the SMILES notation for (1S,2S,6S,8S)-2,9,9-trimethyl-4-(3,5,5-trimethylhexyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for (1S,2S,6S,8S)-2,9,9-trimethyl-4-(3,5,5-trimethylhexyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is CC(CCB1O[C@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)CC(C)(C)C.
What is the InChIKey of (1S,2S,6S,8S)-2,9,9-trimethyl-4-(3,5,5-trimethylhexyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is VTYCQTUHCNFCQU-GEAMSBSCSA-N. The full InChI is InChI=1S/C19H35BO2/c1-13(12-17(2,3)4)8-9-20-21-16-11-14-10-15(18(14,5)6)19(16,7)22-20/h13-16H,8-12H2,1-7H3/t13?,14-,15-,16-,19-/m0/s1.
What are the key properties of (1S,2S,6S,8S)-2,9,9-trimethyl-4-(3,5,5-trimethylhexyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
(1S,2S,6S,8S)-2,9,9-trimethyl-4-(3,5,5-trimethylhexyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 306.30 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,8S)-2,9,9-trimethyl-4-(3,5,5-trimethylhexyl)-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 90046254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).