(1R,2S,6S,7S)-4-[(E)-but-2-enyl]-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane

C20H27BO2 — CID 12759364

IUPAC(1R,2S,6S,7S)-4-[(E)-but-2-enyl]-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane
SMILESC/C=C/CB1O[C@@H]2[C@](c3ccccc3)(O1)[C@H]1CC[C@]2(C)C1(C)C
InChIInChI=1S/C20H27BO2/c1-5-6-14-21-22-17-19(4)13-12-16(18(19,2)3)20(17,23-21)15-10-8-7-9-11-15/h5-11,16-17H,12-14H2,1-4H3/b6-5+/t16-,17-,19-,20+/m0/s1
InChIKeyMQVUTKXNQYGVEL-OHRYNRGMSA-N
MW310.25 g/mol
LogP4.82
Rot. Bonds3

About (1R,2S,6S,7S)-4-[(E)-but-2-enyl]-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane

(1R,2S,6S,7S)-4-[(E)-but-2-enyl]-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane (PubChem CID 12759364) has the molecular formula C20H27BO2 and a molecular weight of 310.25 g/mol. Its IUPAC name is (1R,2S,6S,7S)-4-[(E)-but-2-enyl]-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name(1R,2S,6S,7S)-4-[(E)-but-2-enyl]-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane
PubChem CID12759364
Molecular FormulaC20H27BO2
Molecular Weight310.25 g/mol
Exact Mass310.21
IUPAC Name(1R,2S,6S,7S)-4-[(E)-but-2-enyl]-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane
SMILESC/C=C/CB1O[C@@H]2[C@](c3ccccc3)(O1)[C@H]1CC[C@]2(C)C1(C)C
InChIInChI=1S/C20H27BO2/c1-5-6-14-21-22-17-19(4)13-12-16(18(19,2)3)20(17,23-21)15-10-8-7-9-11-15/h5-11,16-17H,12-14H2,1-4H3/b6-5+/t16-,17-,19-,20+/m0/s1
InChIKeyMQVUTKXNQYGVEL-OHRYNRGMSA-N
XLogP4.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.25
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S)-4-[(E)-but-2-enyl]-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane?
The IUPAC name of (1R,2S,6S,7S)-4-[(E)-but-2-enyl]-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane (CID 12759364) is (1R,2S,6S,7S)-4-[(E)-but-2-enyl]-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane.
What is the SMILES notation for (1R,2S,6S,7S)-4-[(E)-but-2-enyl]-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane?
The canonical SMILES for (1R,2S,6S,7S)-4-[(E)-but-2-enyl]-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane is C/C=C/CB1O[C@@H]2[C@](c3ccccc3)(O1)[C@H]1CC[C@]2(C)C1(C)C.
What is the InChIKey of (1R,2S,6S,7S)-4-[(E)-but-2-enyl]-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane?
The InChIKey is MQVUTKXNQYGVEL-OHRYNRGMSA-N. The full InChI is InChI=1S/C20H27BO2/c1-5-6-14-21-22-17-19(4)13-12-16(18(19,2)3)20(17,23-21)15-10-8-7-9-11-15/h5-11,16-17H,12-14H2,1-4H3/b6-5+/t16-,17-,19-,20+/m0/s1.
What are the key properties of (1R,2S,6S,7S)-4-[(E)-but-2-enyl]-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane?
(1R,2S,6S,7S)-4-[(E)-but-2-enyl]-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane has a molecular weight of 310.25 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-4-[(E)-but-2-enyl]-1,10,10-trimethyl-6-phenyl-3,5-dioxa-4-boratricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 12759364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).