dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2R,4S,6S,8S,10S)-2-acetyloxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate

C47H74O17 — CID 76685143

IUPACdimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2R,4S,6S,8S,10S)-2-acetyloxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate
SMILESCCC(=O)O[C@@H](C/C=C(\C)C(=O)OC)[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@@H](C[C@H](C)[C@H](OC(=O)CC(C)C)[C@@H]1C[C@H](C)C[C@]2(C[C@H](C)C[C@](CC(C)=O)(OC(C)=O)O2)O1)OC(=O)CC(C)C
InChIInChI=1S/C47H74O17/c1-15-38(51)59-35(17-16-30(8)44(54)56-13)41(45(55)57-14)43(58-33(11)49)36(60-39(52)18-26(2)3)21-31(9)42(61-40(53)19-27(4)5)37-20-28(6)22-46(63-37)23-29(7)24-47(64-46,25-32(10)48)62-34(12)50/h16,26-29,31,35-37,41-43H,15,17-25H2,1-14H3/b30-16+/t28-,29-,31-,35-,36+,37-,41-,42-,43-,46-,47-/m0/s1
InChIKeyROTWVSLXKXHQQL-SMIWBYGFSA-N
MW911.09 g/mol
LogP6.68
Rot. Bonds23

About dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2R,4S,6S,8S,10S)-2-acetyloxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate

dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2R,4S,6S,8S,10S)-2-acetyloxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate (PubChem CID 76685143) has the molecular formula C47H74O17 and a molecular weight of 911.09 g/mol. Its IUPAC name is dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2R,4S,6S,8S,10S)-2-acetyloxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate.

Molecular Properties

Compound Namedimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2R,4S,6S,8S,10S)-2-acetyloxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate
PubChem CID76685143
Molecular FormulaC47H74O17
Molecular Weight911.09 g/mol
Exact Mass910.49
IUPAC Namedimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2R,4S,6S,8S,10S)-2-acetyloxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate
SMILESCCC(=O)O[C@@H](C/C=C(\C)C(=O)OC)[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@@H](C[C@H](C)[C@H](OC(=O)CC(C)C)[C@@H]1C[C@H](C)C[C@]2(C[C@H](C)C[C@](CC(C)=O)(OC(C)=O)O2)O1)OC(=O)CC(C)C
InChIInChI=1S/C47H74O17/c1-15-38(51)59-35(17-16-30(8)44(54)56-13)41(45(55)57-14)43(58-33(11)49)36(60-39(52)18-26(2)3)21-31(9)42(61-40(53)19-27(4)5)37-20-28(6)22-46(63-37)23-29(7)24-47(64-46,25-32(10)48)62-34(12)50/h16,26-29,31,35-37,41-43H,15,17-25H2,1-14H3/b30-16+/t28-,29-,31-,35-,36+,37-,41-,42-,43-,46-,47-/m0/s1
InChIKeyROTWVSLXKXHQQL-SMIWBYGFSA-N
XLogP6.68
TPSA219.63 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds23
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500911.09
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2R,4S,6S,8S,10S)-2-acetyloxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2R,4S,6S,8S,10S)-2-acetyloxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate?
The IUPAC name of dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2R,4S,6S,8S,10S)-2-acetyloxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate (CID 76685143) is dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2R,4S,6S,8S,10S)-2-acetyloxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate.
What is the SMILES notation for dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2R,4S,6S,8S,10S)-2-acetyloxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate?
The canonical SMILES for dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2R,4S,6S,8S,10S)-2-acetyloxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate is CCC(=O)O[C@@H](C/C=C(\C)C(=O)OC)[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@@H](C[C@H](C)[C@H](OC(=O)CC(C)C)[C@@H]1C[C@H](C)C[C@]2(C[C@H](C)C[C@](CC(C)=O)(OC(C)=O)O2)O1)OC(=O)CC(C)C.
What is the InChIKey of dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2R,4S,6S,8S,10S)-2-acetyloxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate?
The InChIKey is ROTWVSLXKXHQQL-SMIWBYGFSA-N. The full InChI is InChI=1S/C47H74O17/c1-15-38(51)59-35(17-16-30(8)44(54)56-13)41(45(55)57-14)43(58-33(11)49)36(60-39(52)18-26(2)3)21-31(9)42(61-40(53)19-27(4)5)37-20-28(6)22-46(63-37)23-29(7)24-47(64-46,25-32(10)48)62-34(12)50/h16,26-29,31,35-37,41-43H,15,17-25H2,1-14H3/b30-16+/t28-,29-,31-,35-,36+,37-,41-,42-,43-,46-,47-/m0/s1.
What are the key properties of dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2R,4S,6S,8S,10S)-2-acetyloxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate?
dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2R,4S,6S,8S,10S)-2-acetyloxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate has a molecular weight of 911.09 g/mol, XLogP of 6.68, 23 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E,5S,6S)-6-[(1R,2R,4S,5S)-1-acetyloxy-5-[(2R,4S,6S,8S,10S)-2-acetyloxy-4,10-dimethyl-2-(2-oxopropyl)-1,7-dioxaspiro[5.5]undecan-8-yl]-4-methyl-2,5-bis(3-methylbutanoyloxy)pentyl]-2-methyl-5-propanoyloxyhept-2-enedioate is sourced from PubChem (CID 76685143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).