(4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxin-2-yl) hydrogen carbonate

C28H34O6 — CID 130331952

IUPAC(4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxin-2-yl) hydrogen carbonate
SMILESO=C(O)OC1Oc2cc(OCc3ccccc3)ccc2C(C2CCCCC2)(C2CCCCC2)O1
InChIInChI=1S/C28H34O6/c29-26(30)33-27-32-25-18-23(31-19-20-10-4-1-5-11-20)16-17-24(25)28(34-27,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1,4-5,10-11,16-18,21-22,27H,2-3,6-9,12-15,19H2,(H,29,30)
InChIKeyCTEWMXUSPJIOOG-UHFFFAOYSA-N
MW466.57 g/mol
LogP7.01
Rot. Bonds6

About (4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxin-2-yl) hydrogen carbonate

(4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxin-2-yl) hydrogen carbonate (PubChem CID 130331952) has the molecular formula C28H34O6 and a molecular weight of 466.57 g/mol. Its IUPAC name is (4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxin-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxin-2-yl) hydrogen carbonate
PubChem CID130331952
Molecular FormulaC28H34O6
Molecular Weight466.57 g/mol
Exact Mass466.24
IUPAC Name(4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxin-2-yl) hydrogen carbonate
SMILESO=C(O)OC1Oc2cc(OCc3ccccc3)ccc2C(C2CCCCC2)(C2CCCCC2)O1
InChIInChI=1S/C28H34O6/c29-26(30)33-27-32-25-18-23(31-19-20-10-4-1-5-11-20)16-17-24(25)28(34-27,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1,4-5,10-11,16-18,21-22,27H,2-3,6-9,12-15,19H2,(H,29,30)
InChIKeyCTEWMXUSPJIOOG-UHFFFAOYSA-N
XLogP7.01
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.57
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxine-2-carboxylic acid
CID 72546412
methyl (2S)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxylate
CID 101035313
(2R)-2-methyl-8-phenylmethoxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 121271858
(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 139348002
2-(bromomethyl)-7-phenylmethoxy-3,4-dihydro-2H-chromene
CID 10568614
[(4S)-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl] acetate
CID 69379697
N-[cycloheptyl-(2-fluoro-4-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 86237178
2-[2,5-bis(phenylmethoxy)phenyl]acetic acid
CID 14802088
cyclopropyl-(4-phenylmethoxyphenyl)methanone
CID 6482534
cyclopropyl-(4-phenylmethoxyphenyl)carbamic acid
CID 67143911
3,3-dimethyl-2H-1-benzofuran-6-ol;3,3-dimethyl-6-phenylmethoxy-2H-1-benzofuran
CID 157225456
N-(furan-2-ylmethyl)-N-[(3-phenylmethoxyphenyl)methyl]cyclohexanecarboxamide
CID 42706156

Frequently Asked Questions

What is the IUPAC name of (4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxin-2-yl) hydrogen carbonate?
The IUPAC name of (4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxin-2-yl) hydrogen carbonate (CID 130331952) is (4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxin-2-yl) hydrogen carbonate.
What is the SMILES notation for (4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxin-2-yl) hydrogen carbonate?
The canonical SMILES for (4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxin-2-yl) hydrogen carbonate is O=C(O)OC1Oc2cc(OCc3ccccc3)ccc2C(C2CCCCC2)(C2CCCCC2)O1.
What is the InChIKey of (4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxin-2-yl) hydrogen carbonate?
The InChIKey is CTEWMXUSPJIOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O6/c29-26(30)33-27-32-25-18-23(31-19-20-10-4-1-5-11-20)16-17-24(25)28(34-27,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1,4-5,10-11,16-18,21-22,27H,2-3,6-9,12-15,19H2,(H,29,30).
What are the key properties of (4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxin-2-yl) hydrogen carbonate?
(4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxin-2-yl) hydrogen carbonate has a molecular weight of 466.57 g/mol, XLogP of 7.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxin-2-yl) hydrogen carbonate is sourced from PubChem (CID 130331952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).