2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-3,5-dimethyl-2-methylidene-6-oxohexyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate

C28H44O11 — CID 11114391

IUPAC2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-3,5-dimethyl-2-methylidene-6-oxohexyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate
SMILESC=C(C[C@H]1C[C@](C)(O)C[C@@]2(C[C@@H](OC(C)=O)C[C@H](CCOC(=O)COC)O2)O1)[C@@H](C)[C@H](OC(C)=O)C(C)C=O
InChIInChI=1S/C28H44O11/c1-17(19(3)26(18(2)14-29)37-21(5)31)10-24-12-27(6,33)16-28(39-24)13-23(36-20(4)30)11-22(38-28)8-9-35-25(32)15-34-7/h14,18-19,22-24,26,33H,1,8-13,15-16H2,2-7H3/t18?,19-,22+,23+,24+,26-,27+,28-/m1/s1
InChIKeyFZPVRSLZXZGPKJ-JBJCTFFLSA-N
MW556.65 g/mol
LogP2.65
Rot. Bonds13

About 2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-3,5-dimethyl-2-methylidene-6-oxohexyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate

2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-3,5-dimethyl-2-methylidene-6-oxohexyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate (PubChem CID 11114391) has the molecular formula C28H44O11 and a molecular weight of 556.65 g/mol. Its IUPAC name is 2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-3,5-dimethyl-2-methylidene-6-oxohexyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate.

Molecular Properties

Compound Name2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-3,5-dimethyl-2-methylidene-6-oxohexyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate
PubChem CID11114391
Molecular FormulaC28H44O11
Molecular Weight556.65 g/mol
Exact Mass556.29
IUPAC Name2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-3,5-dimethyl-2-methylidene-6-oxohexyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate
SMILESC=C(C[C@H]1C[C@](C)(O)C[C@@]2(C[C@@H](OC(C)=O)C[C@H](CCOC(=O)COC)O2)O1)[C@@H](C)[C@H](OC(C)=O)C(C)C=O
InChIInChI=1S/C28H44O11/c1-17(19(3)26(18(2)14-29)37-21(5)31)10-24-12-27(6,33)16-28(39-24)13-23(36-20(4)30)11-22(38-28)8-9-35-25(32)15-34-7/h14,18-19,22-24,26,33H,1,8-13,15-16H2,2-7H3/t18?,19-,22+,23+,24+,26-,27+,28-/m1/s1
InChIKeyFZPVRSLZXZGPKJ-JBJCTFFLSA-N
XLogP2.65
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.65
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-3,5-dimethyl-2-methylidene-6-oxohexyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate?
The IUPAC name of 2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-3,5-dimethyl-2-methylidene-6-oxohexyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate (CID 11114391) is 2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-3,5-dimethyl-2-methylidene-6-oxohexyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate.
What is the SMILES notation for 2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-3,5-dimethyl-2-methylidene-6-oxohexyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate?
The canonical SMILES for 2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-3,5-dimethyl-2-methylidene-6-oxohexyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate is C=C(C[C@H]1C[C@](C)(O)C[C@@]2(C[C@@H](OC(C)=O)C[C@H](CCOC(=O)COC)O2)O1)[C@@H](C)[C@H](OC(C)=O)C(C)C=O.
What is the InChIKey of 2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-3,5-dimethyl-2-methylidene-6-oxohexyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate?
The InChIKey is FZPVRSLZXZGPKJ-JBJCTFFLSA-N. The full InChI is InChI=1S/C28H44O11/c1-17(19(3)26(18(2)14-29)37-21(5)31)10-24-12-27(6,33)16-28(39-24)13-23(36-20(4)30)11-22(38-28)8-9-35-25(32)15-34-7/h14,18-19,22-24,26,33H,1,8-13,15-16H2,2-7H3/t18?,19-,22+,23+,24+,26-,27+,28-/m1/s1.
What are the key properties of 2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-3,5-dimethyl-2-methylidene-6-oxohexyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate?
2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-3,5-dimethyl-2-methylidene-6-oxohexyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate has a molecular weight of 556.65 g/mol, XLogP of 2.65, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S,6R,8S,10S)-10-acetyloxy-2-[(3R,4S,5S)-4-acetyloxy-3,5-dimethyl-2-methylidene-6-oxohexyl]-4-hydroxy-4-methyl-1,7-dioxaspiro[5.5]undecan-8-yl]ethyl 2-methoxyacetate is sourced from PubChem (CID 11114391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).