1-methyl-4-(1-phenylethenyl)-2,3,8,9-tetraoxabicyclo[3.3.1]nonane

C14H16O4 — CID 177491219

IUPAC1-methyl-4-(1-phenylethenyl)-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
SMILESC=C(c1ccccc1)C1OOC2(C)OCCC1O2
InChIInChI=1S/C14H16O4/c1-10(11-6-4-3-5-7-11)13-12-8-9-15-14(2,16-12)18-17-13/h3-7,12-13H,1,8-9H2,2H3
InChIKeyNSKHALYSRGUHRC-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.51
Rot. Bonds2

About 1-methyl-4-(1-phenylethenyl)-2,3,8,9-tetraoxabicyclo[3.3.1]nonane

1-methyl-4-(1-phenylethenyl)-2,3,8,9-tetraoxabicyclo[3.3.1]nonane (PubChem CID 177491219) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-methyl-4-(1-phenylethenyl)-2,3,8,9-tetraoxabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name1-methyl-4-(1-phenylethenyl)-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
PubChem CID177491219
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name1-methyl-4-(1-phenylethenyl)-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
SMILESC=C(c1ccccc1)C1OOC2(C)OCCC1O2
InChIInChI=1S/C14H16O4/c1-10(11-6-4-3-5-7-11)13-12-8-9-15-14(2,16-12)18-17-13/h3-7,12-13H,1,8-9H2,2H3
InChIKeyNSKHALYSRGUHRC-UHFFFAOYSA-N
XLogP2.51
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R,5R)-4-prop-1-en-2-yl-1-propyl-2,3,8,9-tetraoxabicyclo[3.3.1]nonane
CID 101452274
3,3-dimethyl-6-[1-(4-phenylphenyl)ethenyl]-1,2,4-trioxane
CID 10236457
6-(1-phenylethenyl)spiro[1,2,4-trioxane-3,2'-adamantane]
CID 15934393
(1S,2S,3R,7R,9S)-2,5,5,10,10-pentamethyl-3-(1-phenylethenyl)-4,6-dioxatricyclo[7.1.1.02,7]undecane
CID 101017720
9-(1-phenylethenyl)-N-[4-(trifluoromethyl)phenyl]-7,8,12-trioxaspiro[5.6]dodecan-3-amine
CID 44580293
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol
CID 101024514
(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylbut-3-en-1-ol
CID 101024516
trimethyl-[(1R,2S)-2-(1-phenylethenyl)cyclopropyl]silane
CID 99771502
2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]acetic acid
CID 87678022
ethyl 2-[3-(1-phenylethenyl)-1,2,5-trioxaspiro[5.5]undecan-9-ylidene]butanoate
CID 23658364
3-[(2R)-3-phenylbut-3-en-2-yl]oxetan-3-ol
CID 164673385
prop-1-en-2-ylbenzene;silane
CID 174724970

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1-phenylethenyl)-2,3,8,9-tetraoxabicyclo[3.3.1]nonane?
The IUPAC name of 1-methyl-4-(1-phenylethenyl)-2,3,8,9-tetraoxabicyclo[3.3.1]nonane (CID 177491219) is 1-methyl-4-(1-phenylethenyl)-2,3,8,9-tetraoxabicyclo[3.3.1]nonane.
What is the SMILES notation for 1-methyl-4-(1-phenylethenyl)-2,3,8,9-tetraoxabicyclo[3.3.1]nonane?
The canonical SMILES for 1-methyl-4-(1-phenylethenyl)-2,3,8,9-tetraoxabicyclo[3.3.1]nonane is C=C(c1ccccc1)C1OOC2(C)OCCC1O2.
What is the InChIKey of 1-methyl-4-(1-phenylethenyl)-2,3,8,9-tetraoxabicyclo[3.3.1]nonane?
The InChIKey is NSKHALYSRGUHRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-10(11-6-4-3-5-7-11)13-12-8-9-15-14(2,16-12)18-17-13/h3-7,12-13H,1,8-9H2,2H3.
What are the key properties of 1-methyl-4-(1-phenylethenyl)-2,3,8,9-tetraoxabicyclo[3.3.1]nonane?
1-methyl-4-(1-phenylethenyl)-2,3,8,9-tetraoxabicyclo[3.3.1]nonane has a molecular weight of 248.28 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1-phenylethenyl)-2,3,8,9-tetraoxabicyclo[3.3.1]nonane is sourced from PubChem (CID 177491219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).