(2S,8S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane

C20H29BO4 — CID 70267333

IUPAC(2S,8S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCOc1ccc(COCCB2OC3C[C@@H]4CC(C4(C)C)[C@]3(C)O2)cc1
InChIInChI=1S/C20H29BO4/c1-19(2)15-11-17(19)20(3)18(12-15)24-21(25-20)9-10-23-13-14-5-7-16(22-4)8-6-14/h5-8,15,17-18H,9-13H2,1-4H3/t15-,17?,18?,20-/m0/s1
InChIKeyUOPUOFZCZXVPFZ-ZPQVWODMSA-N
MW344.26 g/mol
LogP3.94
Rot. Bonds6

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

(2S,8S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane (PubChem CID 70267333) has the molecular formula C20H29BO4 and a molecular weight of 344.26 g/mol. Its IUPAC name is (2S,8S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.

Molecular Properties

Compound Name(2S,8S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
PubChem CID70267333
Molecular FormulaC20H29BO4
Molecular Weight344.26 g/mol
Exact Mass344.22
IUPAC Name(2S,8S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
SMILESCOc1ccc(COCCB2OC3C[C@@H]4CC(C4(C)C)[C@]3(C)O2)cc1
InChIInChI=1S/C20H29BO4/c1-19(2)15-11-17(19)20(3)18(12-15)24-21(25-20)9-10-23-13-14-5-7-16(22-4)8-6-14/h5-8,15,17-18H,9-13H2,1-4H3/t15-,17?,18?,20-/m0/s1
InChIKeyUOPUOFZCZXVPFZ-ZPQVWODMSA-N
XLogP3.94
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.26
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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
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
(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,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
4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 20612674
(1S,2S,6S,8S)-4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 142649118
4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoic acid
CID 142704725
(1R)-2-phenyl-1-[(1R,2R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 122130654
(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
(1S,2S,6R,8R)-2,9,9-trimethyl-4-[(1S,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 154825387
propan-2-yl 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate
CID 67534798

Frequently Asked Questions

What is the IUPAC name of (2S,8S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The IUPAC name of (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) is (2S,8S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane.
What is the SMILES notation for (2S,8S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The canonical SMILES for (2S,8S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is COc1ccc(COCCB2OC3C[C@@H]4CC(C4(C)C)[C@]3(C)O2)cc1.
What is the InChIKey of (2S,8S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
The InChIKey is UOPUOFZCZXVPFZ-ZPQVWODMSA-N. The full InChI is InChI=1S/C20H29BO4/c1-19(2)15-11-17(19)20(3)18(12-15)24-21(25-20)9-10-23-13-14-5-7-16(22-4)8-6-14/h5-8,15,17-18H,9-13H2,1-4H3/t15-,17?,18?,20-/m0/s1.
What are the key properties of (2S,8S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane?
(2S,8S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane has a molecular weight of 344.26 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane is sourced from PubChem (CID 70267333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).