[(3S,4S,5R)-5-[(3R)-4-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-acetyloxybut-1-en-2-yl]-4-(methoxymethoxy)oxolan-3-yl] acetate

C23H34O12 — CID 10323782

IUPAC[(3S,4S,5R)-5-[(3R)-4-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-acetyloxybut-1-en-2-yl]-4-(methoxymethoxy)oxolan-3-yl] acetate
SMILESC=C([C@H]1OC[C@H](OC(C)=O)[C@H]1OCOC)[C@@H](C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O)OC(C)=O
InChIInChI=1S/C23H34O12/c1-11(18-19(29-10-27-7)17(9-28-18)31-13(3)25)15(30-12(2)24)8-16-20(32-14(4)26)21-22(33-16)35-23(5,6)34-21/h15-22H,1,8-10H2,2-7H3/t15-,16-,17+,18-,19-,20+,21-,22-/m1/s1
InChIKeyFPVZNAWPNQPSKJ-GHOSLLHMSA-N
MW502.51 g/mol
LogP0.99
Rot. Bonds10

About [(3S,4S,5R)-5-[(3R)-4-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-acetyloxybut-1-en-2-yl]-4-(methoxymethoxy)oxolan-3-yl] acetate

[(3S,4S,5R)-5-[(3R)-4-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-acetyloxybut-1-en-2-yl]-4-(methoxymethoxy)oxolan-3-yl] acetate (PubChem CID 10323782) has the molecular formula C23H34O12 and a molecular weight of 502.51 g/mol. Its IUPAC name is [(3S,4S,5R)-5-[(3R)-4-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-acetyloxybut-1-en-2-yl]-4-(methoxymethoxy)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3S,4S,5R)-5-[(3R)-4-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-acetyloxybut-1-en-2-yl]-4-(methoxymethoxy)oxolan-3-yl] acetate
PubChem CID10323782
Molecular FormulaC23H34O12
Molecular Weight502.51 g/mol
Exact Mass502.21
IUPAC Name[(3S,4S,5R)-5-[(3R)-4-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-acetyloxybut-1-en-2-yl]-4-(methoxymethoxy)oxolan-3-yl] acetate
SMILESC=C([C@H]1OC[C@H](OC(C)=O)[C@H]1OCOC)[C@@H](C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O)OC(C)=O
InChIInChI=1S/C23H34O12/c1-11(18-19(29-10-27-7)17(9-28-18)31-13(3)25)15(30-12(2)24)8-16-20(32-14(4)26)21-22(33-16)35-23(5,6)34-21/h15-22H,1,8-10H2,2-7H3/t15-,16-,17+,18-,19-,20+,21-,22-/m1/s1
InChIKeyFPVZNAWPNQPSKJ-GHOSLLHMSA-N
XLogP0.99
TPSA134.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.51
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(3S,4S,5R)-5-[(3R)-4-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-acetyloxybut-1-en-2-yl]-4-(methoxymethoxy)oxolan-3-yl] acetate with MolForge

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Related Compounds

(3aR,5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
CID 12111061
5-(2,2-Dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
CID 14015748
(3aR,5S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
CID 11357300
[6-(2,2-Diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-methylprop-2-enoate
CID 66656834
[5-(2,2-Diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 2-methylprop-2-enoate
CID 66656877
[(3aS,6R,6aS)-6-(2,2-diethyl-1,3-dioxolan-4-yl)-2,2-diethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] 2-methylprop-2-enoate
CID 88971765
[(3aS,6R,6aS)-6-(1,4-dioxaspiro[4.7]dodecan-3-yl)spiro[3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-2,1'-cyclooctane]-4-yl] 2-methylprop-2-enoate
CID 88971836
(5S,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
CID 89350642
(3aR,5R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
CID 89623477
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
CID 89856444
(3aR,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6-methylidene-3a,6a-dihydrofuro[2,3-d][1,3]dioxole
CID 123983209
[(3aR,8S,8aS)-5-[[(3aR,5R,6S,6aR)-6-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-2,2-dimethyl-4-methylidene-3a,7,8,8a-tetrahydro-[1,3]dioxolo[4,5-d]oxepin-8-yl] acetate
CID 10029905

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,5R)-5-[(3R)-4-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-acetyloxybut-1-en-2-yl]-4-(methoxymethoxy)oxolan-3-yl] acetate?
The IUPAC name of [(3S,4S,5R)-5-[(3R)-4-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-acetyloxybut-1-en-2-yl]-4-(methoxymethoxy)oxolan-3-yl] acetate (CID 10323782) is [(3S,4S,5R)-5-[(3R)-4-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-acetyloxybut-1-en-2-yl]-4-(methoxymethoxy)oxolan-3-yl] acetate.
What is the SMILES notation for [(3S,4S,5R)-5-[(3R)-4-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-acetyloxybut-1-en-2-yl]-4-(methoxymethoxy)oxolan-3-yl] acetate?
The canonical SMILES for [(3S,4S,5R)-5-[(3R)-4-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-acetyloxybut-1-en-2-yl]-4-(methoxymethoxy)oxolan-3-yl] acetate is C=C([C@H]1OC[C@H](OC(C)=O)[C@H]1OCOC)[C@@H](C[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O)OC(C)=O.
What is the InChIKey of [(3S,4S,5R)-5-[(3R)-4-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-acetyloxybut-1-en-2-yl]-4-(methoxymethoxy)oxolan-3-yl] acetate?
The InChIKey is FPVZNAWPNQPSKJ-GHOSLLHMSA-N. The full InChI is InChI=1S/C23H34O12/c1-11(18-19(29-10-27-7)17(9-28-18)31-13(3)25)15(30-12(2)24)8-16-20(32-14(4)26)21-22(33-16)35-23(5,6)34-21/h15-22H,1,8-10H2,2-7H3/t15-,16-,17+,18-,19-,20+,21-,22-/m1/s1.
What are the key properties of [(3S,4S,5R)-5-[(3R)-4-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-acetyloxybut-1-en-2-yl]-4-(methoxymethoxy)oxolan-3-yl] acetate?
[(3S,4S,5R)-5-[(3R)-4-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-acetyloxybut-1-en-2-yl]-4-(methoxymethoxy)oxolan-3-yl] acetate has a molecular weight of 502.51 g/mol, XLogP of 0.99, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,5R)-5-[(3R)-4-[(3aR,5R,6S,6aR)-6-acetyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-3-acetyloxybut-1-en-2-yl]-4-(methoxymethoxy)oxolan-3-yl] acetate is sourced from PubChem (CID 10323782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).