[(3S,6R)-1,4-diacetyloxy-6-propan-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate

C15H22O7 — CID 135224019

IUPAC[(3S,6R)-1,4-diacetyloxy-6-propan-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1OC2(OC(C)=O)C(C1OC(C)=O)[C@H]2C(C)C
InChIInChI=1S/C15H22O7/c1-7(2)12-13-14(20-9(4)17)11(6-19-8(3)16)22-15(12,13)21-10(5)18/h7,11-14H,6H2,1-5H3/t11-,12+,13?,14?,15?/m0/s1
InChIKeyRQRZAVPCSCZJFB-PBWBXLIUSA-N
MW314.33 g/mol
LogP1.04
Rot. Bonds5

About [(3S,6R)-1,4-diacetyloxy-6-propan-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate

[(3S,6R)-1,4-diacetyloxy-6-propan-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate (PubChem CID 135224019) has the molecular formula C15H22O7 and a molecular weight of 314.33 g/mol. Its IUPAC name is [(3S,6R)-1,4-diacetyloxy-6-propan-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6R)-1,4-diacetyloxy-6-propan-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate
PubChem CID135224019
Molecular FormulaC15H22O7
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Name[(3S,6R)-1,4-diacetyloxy-6-propan-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1OC2(OC(C)=O)C(C1OC(C)=O)[C@H]2C(C)C
InChIInChI=1S/C15H22O7/c1-7(2)12-13-14(20-9(4)17)11(6-19-8(3)16)22-15(12,13)21-10(5)18/h7,11-14H,6H2,1-5H3/t11-,12+,13?,14?,15?/m0/s1
InChIKeyRQRZAVPCSCZJFB-PBWBXLIUSA-N
XLogP1.04
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3S,6R)-1,4-diacetyloxy-6-propan-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3R,4R,5S)-3,4,5-triacetyloxy-5-methyloxolan-2-yl]methyl acetate
CID 70022202
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-amino-6-hydroxyoxan-2-yl]methyl acetate
CID 70565465
[(2S,3S,4S,5S)-3,4,5-triacetyloxy-6-propan-2-yloxan-2-yl]methyl acetate
CID 135223999
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
(3,4-diacetyloxy-6-propan-2-yloxan-2-yl)methyl acetate
CID 177338031
[3,4,5,6-tetraacetyloxy-6-(1,2-diacetyloxyethyl)oxan-2-yl]methyl acetate
CID 538577
[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-(2-bromoethyl)-6-hydroxyoxan-2-yl]methyl acetate
CID 70529003
[(2R,3R,4R,5R,6S)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 102050378
[(2R,3S,4R)-3-acetyloxy-4,5-dihydroxy-5-methoxyoxolan-2-yl]methyl acetate
CID 87068434
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-propan-2-yloxyoxan-2-yl]methyl acetate
CID 15613269
[(2R,3R,4S,5R,6R)-6-acetyl-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 69227069

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-1,4-diacetyloxy-6-propan-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate?
The IUPAC name of [(3S,6R)-1,4-diacetyloxy-6-propan-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate (CID 135224019) is [(3S,6R)-1,4-diacetyloxy-6-propan-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate.
What is the SMILES notation for [(3S,6R)-1,4-diacetyloxy-6-propan-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate?
The canonical SMILES for [(3S,6R)-1,4-diacetyloxy-6-propan-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate is CC(=O)OC[C@@H]1OC2(OC(C)=O)C(C1OC(C)=O)[C@H]2C(C)C.
What is the InChIKey of [(3S,6R)-1,4-diacetyloxy-6-propan-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate?
The InChIKey is RQRZAVPCSCZJFB-PBWBXLIUSA-N. The full InChI is InChI=1S/C15H22O7/c1-7(2)12-13-14(20-9(4)17)11(6-19-8(3)16)22-15(12,13)21-10(5)18/h7,11-14H,6H2,1-5H3/t11-,12+,13?,14?,15?/m0/s1.
What are the key properties of [(3S,6R)-1,4-diacetyloxy-6-propan-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate?
[(3S,6R)-1,4-diacetyloxy-6-propan-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate has a molecular weight of 314.33 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-1,4-diacetyloxy-6-propan-2-yl-2-oxabicyclo[3.1.0]hexan-3-yl]methyl acetate is sourced from PubChem (CID 135224019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).