[(2R,3R,4R,5S)-3,4-diacetyloxy-5-undec-10-en-2-yloxolan-2-yl]methyl acetate

C22H36O7 — CID 140687757

IUPAC[(2R,3R,4R,5S)-3,4-diacetyloxy-5-undec-10-en-2-yloxolan-2-yl]methyl acetate
SMILESC=CCCCCCCCC(C)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H36O7/c1-6-7-8-9-10-11-12-13-15(2)20-22(28-18(5)25)21(27-17(4)24)19(29-20)14-26-16(3)23/h6,15,19-22H,1,7-14H2,2-5H3/t15?,19-,20+,21-,22-/m1/s1
InChIKeyWEQYIAMYZZCJFI-DZCMVMFNSA-N
MW412.52 g/mol
LogP3.73
Rot. Bonds13

About [(2R,3R,4R,5S)-3,4-diacetyloxy-5-undec-10-en-2-yloxolan-2-yl]methyl acetate

[(2R,3R,4R,5S)-3,4-diacetyloxy-5-undec-10-en-2-yloxolan-2-yl]methyl acetate (PubChem CID 140687757) has the molecular formula C22H36O7 and a molecular weight of 412.52 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4-diacetyloxy-5-undec-10-en-2-yloxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3,4-diacetyloxy-5-undec-10-en-2-yloxolan-2-yl]methyl acetate
PubChem CID140687757
Molecular FormulaC22H36O7
Molecular Weight412.52 g/mol
Exact Mass412.25
IUPAC Name[(2R,3R,4R,5S)-3,4-diacetyloxy-5-undec-10-en-2-yloxolan-2-yl]methyl acetate
SMILESC=CCCCCCCCC(C)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H36O7/c1-6-7-8-9-10-11-12-13-15(2)20-22(28-18(5)25)21(27-17(4)24)19(29-20)14-26-16(3)23/h6,15,19-22H,1,7-14H2,2-5H3/t15?,19-,20+,21-,22-/m1/s1
InChIKeyWEQYIAMYZZCJFI-DZCMVMFNSA-N
XLogP3.73
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(1S,3R,5S,8E,12S,13R)-5,9,13-trimethyl-1-propan-2-yl-4,16-dioxatricyclo[11.2.1.03,5]hexadec-8-en-12-yl] acetate
CID 134152352
5-Dec-9-enyl-3-(2,3-dimethoxypropyl)oxolan-2-one
CID 162820198
5-Dec-9-enyl-3-[2,3-di(propan-2-yloxy)propyl]oxolan-2-one
CID 162957253
[2-Acetyloxy-3-(5-dec-9-enyl-2-oxooxolan-3-yl)propyl] acetate
CID 163027359
Isoincensole acetate
CID 6430771
[(1R)-1-[(2R,3S,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pent-4-enyl] acetate
CID 154715742
[(2S,3S,5R)-5-[(1R)-1-acetyloxydec-9-enyl]-2-pentyloxolan-3-yl] acetate
CID 21597703
[9-(3,8-Dioxabicyclo[3.2.1]octan-2-yl)-2,6-dimethylnon-1-en-5-yl] acetate
CID 70484362
[5-(1-Methoxyethyl)-4-methyl-2-prop-2-enyloxolan-3-yl] acetate
CID 118375033
(4-Methyl-5-propan-2-yl-2-prop-2-enyloxolan-3-yl) acetate
CID 118375039
[(2R)-2-acetyloxy-2-[(4S,6S,7S,7aS)-7-methyl-6-prop-2-enylspiro[4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2,1'-cyclohexane]-4-yl]ethyl] acetate
CID 122545192
[(2S,3R,4S,5S,6S)-4,5-diacetyloxy-6-but-3-enyl-3-methyloxan-2-yl]methyl acetate
CID 122695058

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3,4-diacetyloxy-5-undec-10-en-2-yloxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S)-3,4-diacetyloxy-5-undec-10-en-2-yloxolan-2-yl]methyl acetate (CID 140687757) is [(2R,3R,4R,5S)-3,4-diacetyloxy-5-undec-10-en-2-yloxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-3,4-diacetyloxy-5-undec-10-en-2-yloxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S)-3,4-diacetyloxy-5-undec-10-en-2-yloxolan-2-yl]methyl acetate is C=CCCCCCCCC(C)[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5S)-3,4-diacetyloxy-5-undec-10-en-2-yloxolan-2-yl]methyl acetate?
The InChIKey is WEQYIAMYZZCJFI-DZCMVMFNSA-N. The full InChI is InChI=1S/C22H36O7/c1-6-7-8-9-10-11-12-13-15(2)20-22(28-18(5)25)21(27-17(4)24)19(29-20)14-26-16(3)23/h6,15,19-22H,1,7-14H2,2-5H3/t15?,19-,20+,21-,22-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-3,4-diacetyloxy-5-undec-10-en-2-yloxolan-2-yl]methyl acetate?
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-undec-10-en-2-yloxolan-2-yl]methyl acetate has a molecular weight of 412.52 g/mol, XLogP of 3.73, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3,4-diacetyloxy-5-undec-10-en-2-yloxolan-2-yl]methyl acetate is sourced from PubChem (CID 140687757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).