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

C21H29BO3 — CID 134853728

IUPAC(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESC=C[C@@H](COCc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C21H29BO3/c1-5-17(14-23-13-15-9-7-6-8-10-15)22-24-19-12-16-11-18(20(16,2)3)21(19,4)25-22/h5-10,16-19H,1,11-14H2,2-4H3/t16-,17-,18-,19+,21-/m0/s1
InChIKeyDUMXIKNLRUUVFF-HZKQSDJQSA-N
MW340.27 g/mol
LogP4.49
Rot. Bonds6

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

(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 134853728) has the molecular formula C21H29BO3 and a molecular weight of 340.27 g/mol. Its IUPAC name is (1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID134853728
Molecular FormulaC21H29BO3
Molecular Weight340.27 g/mol
Exact Mass340.22
IUPAC Name(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESC=C[C@@H](COCc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C21H29BO3/c1-5-17(14-23-13-15-9-7-6-8-10-15)22-24-19-12-16-11-18(20(16,2)3)21(19,4)25-22/h5-10,16-19H,1,11-14H2,2-4H3/t16-,17-,18-,19+,21-/m0/s1
InChIKeyDUMXIKNLRUUVFF-HZKQSDJQSA-N
XLogP4.49
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.27
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane with MolForge

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Related Compounds

2-phenyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 57358170
(1S,2S,6R,8S)-4-[(1S,2S)-1-bromo-3-[(4-methoxyphenyl)methoxy]-2-phenylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 134904360
methyl hypochlorite;2-phenyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 142596368
(S)-phenyl-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanamine
CID 122130235
2-amino-6-cyclopropyl-1-phenyl-5-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-3-one
CID 159474852
[(2R,6S)-3-oxo-1,7-diphenyl-6-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]heptan-2-yl]azanium
CID 159726600
[(2S,6S)-3-oxo-1,6-diphenyl-6-[(2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]hexan-2-yl]azanium
CID 162114296
3-[(2S)-2-chloro-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoic acid
CID 175710141
(2S,8S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 70267333
(2S)-2-acetamido-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-N'-[5-phenylmethoxy-4-(phenylmethoxymethyl)pentyl]butanediamide
CID 90655051
(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
1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
CID 59093007

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of (1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (CID 134853728) is (1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.
What is the SMILES notation for (1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for (1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is C=C[C@@H](COCc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of (1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is DUMXIKNLRUUVFF-HZKQSDJQSA-N. The full InChI is InChI=1S/C21H29BO3/c1-5-17(14-23-13-15-9-7-6-8-10-15)22-24-19-12-16-11-18(20(16,2)3)21(19,4)25-22/h5-10,16-19H,1,11-14H2,2-4H3/t16-,17-,18-,19+,21-/m0/s1.
What are the key properties of (1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
(1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 340.27 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,8S)-2,9,9-trimethyl-4-[(2S)-1-phenylmethoxybut-3-en-2-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 134853728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).