(1R,2R,6R,7R)-7-prop-2-enyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-4-one

C9H10O5 — CID 11127228

IUPAC(1R,2R,6R,7R)-7-prop-2-enyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-4-one
SMILESC=CC[C@@]12OC[C@@H](O1)[C@H]1OC(=O)O[C@H]12
InChIInChI=1S/C9H10O5/c1-2-3-9-7-6(12-8(10)13-7)5(14-9)4-11-9/h2,5-7H,1,3-4H2/t5-,6-,7-,9-/m1/s1
InChIKeyJWIDRKISACVLOT-JXOAFFINSA-N
MW198.17 g/mol
LogP0.59
Rot. Bonds2

About (1R,2R,6R,7R)-7-prop-2-enyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-4-one

(1R,2R,6R,7R)-7-prop-2-enyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-4-one (PubChem CID 11127228) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is (1R,2R,6R,7R)-7-prop-2-enyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-4-one.

Molecular Properties

Compound Name(1R,2R,6R,7R)-7-prop-2-enyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-4-one
PubChem CID11127228
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name(1R,2R,6R,7R)-7-prop-2-enyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-4-one
SMILESC=CC[C@@]12OC[C@@H](O1)[C@H]1OC(=O)O[C@H]12
InChIInChI=1S/C9H10O5/c1-2-3-9-7-6(12-8(10)13-7)5(14-9)4-11-9/h2,5-7H,1,3-4H2/t5-,6-,7-,9-/m1/s1
InChIKeyJWIDRKISACVLOT-JXOAFFINSA-N
XLogP0.59
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3aR,4R,6S,6aS)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate
CID 56964933
[(4R,6S)-2,2-dimethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate
CID 134831053
(3aR,4R,6R,6aS)-4-(hydroxymethyl)-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-one
CID 11138100
[(3aR,4R,6S,6aS)-2,2-diethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]methyl acetate
CID 73057325
(2,2-Diethyl-6-prop-2-enyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)methyl acetate
CID 102131669
9-Prop-2-enyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecane
CID 166083256

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6R,7R)-7-prop-2-enyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-4-one?
The IUPAC name of (1R,2R,6R,7R)-7-prop-2-enyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-4-one (CID 11127228) is (1R,2R,6R,7R)-7-prop-2-enyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-4-one.
What is the SMILES notation for (1R,2R,6R,7R)-7-prop-2-enyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-4-one?
The canonical SMILES for (1R,2R,6R,7R)-7-prop-2-enyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-4-one is C=CC[C@@]12OC[C@@H](O1)[C@H]1OC(=O)O[C@H]12.
What is the InChIKey of (1R,2R,6R,7R)-7-prop-2-enyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-4-one?
The InChIKey is JWIDRKISACVLOT-JXOAFFINSA-N. The full InChI is InChI=1S/C9H10O5/c1-2-3-9-7-6(12-8(10)13-7)5(14-9)4-11-9/h2,5-7H,1,3-4H2/t5-,6-,7-,9-/m1/s1.
What are the key properties of (1R,2R,6R,7R)-7-prop-2-enyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-4-one?
(1R,2R,6R,7R)-7-prop-2-enyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-4-one has a molecular weight of 198.17 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6R,7R)-7-prop-2-enyl-3,5,8,10-tetraoxatricyclo[5.2.1.02,6]decan-4-one is sourced from PubChem (CID 11127228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).