methyl (E)-7-acetyloxy-11-[(2R,4S,6R)-2-(1-hydroxy-2-oxopropyl)-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6,10-trimethyl-8,11-bis(3-methylbutanoyloxy)-5-(2-oxobutoxy)undec-2-enoate

C45H74O14 — CID 6477167

IUPACmethyl (E)-7-acetyloxy-11-[(2R,4S,6R)-2-(1-hydroxy-2-oxopropyl)-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6,10-trimethyl-8,11-bis(3-methylbutanoyloxy)-5-(2-oxobutoxy)undec-2-enoate
SMILESCCC(=O)COC(C/C=C(\C)C(=O)OC)C(C)C(OC(C)=O)C(CC(C)C(OC(=O)CC(C)C)C1CC(C)C[C@@]2(C[C@@H](C)C[C@H](C(O)C(C)=O)O2)O1)OC(=O)CC(C)C
InChIInChI=1S/C45H74O14/c1-14-34(48)24-54-35(16-15-29(8)44(52)53-13)31(10)43(55-33(12)47)37(56-39(49)17-25(2)3)21-30(9)42(57-40(50)18-26(4)5)38-20-28(7)23-45(59-38)22-27(6)19-36(58-45)41(51)32(11)46/h15,25-28,30-31,35-38,41-43,51H,14,16-24H2,1-13H3/b29-15+/t27-,28?,30?,31?,35?,36+,37?,38?,41?,42?,43?,45+/m0/s1
InChIKeyNZTRWPAUTAXCNH-SMPFDBTDSA-N
MW839.07 g/mol
LogP6.65
Rot. Bonds23

About methyl (E)-7-acetyloxy-11-[(2R,4S,6R)-2-(1-hydroxy-2-oxopropyl)-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6,10-trimethyl-8,11-bis(3-methylbutanoyloxy)-5-(2-oxobutoxy)undec-2-enoate

methyl (E)-7-acetyloxy-11-[(2R,4S,6R)-2-(1-hydroxy-2-oxopropyl)-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6,10-trimethyl-8,11-bis(3-methylbutanoyloxy)-5-(2-oxobutoxy)undec-2-enoate (PubChem CID 6477167) has the molecular formula C45H74O14 and a molecular weight of 839.07 g/mol. Its IUPAC name is methyl (E)-7-acetyloxy-11-[(2R,4S,6R)-2-(1-hydroxy-2-oxopropyl)-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6,10-trimethyl-8,11-bis(3-methylbutanoyloxy)-5-(2-oxobutoxy)undec-2-enoate.

Molecular Properties

Compound Namemethyl (E)-7-acetyloxy-11-[(2R,4S,6R)-2-(1-hydroxy-2-oxopropyl)-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6,10-trimethyl-8,11-bis(3-methylbutanoyloxy)-5-(2-oxobutoxy)undec-2-enoate
PubChem CID6477167
Molecular FormulaC45H74O14
Molecular Weight839.07 g/mol
Exact Mass838.51
IUPAC Namemethyl (E)-7-acetyloxy-11-[(2R,4S,6R)-2-(1-hydroxy-2-oxopropyl)-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6,10-trimethyl-8,11-bis(3-methylbutanoyloxy)-5-(2-oxobutoxy)undec-2-enoate
SMILESCCC(=O)COC(C/C=C(\C)C(=O)OC)C(C)C(OC(C)=O)C(CC(C)C(OC(=O)CC(C)C)C1CC(C)C[C@@]2(C[C@@H](C)C[C@H](C(O)C(C)=O)O2)O1)OC(=O)CC(C)C
InChIInChI=1S/C45H74O14/c1-14-34(48)24-54-35(16-15-29(8)44(52)53-13)31(10)43(55-33(12)47)37(56-39(49)17-25(2)3)21-30(9)42(57-40(50)18-26(4)5)38-20-28(7)23-45(59-38)22-27(6)19-36(58-45)41(51)32(11)46/h15,25-28,30-31,35-38,41-43,51H,14,16-24H2,1-13H3/b29-15+/t27-,28?,30?,31?,35?,36+,37?,38?,41?,42?,43?,45+/m0/s1
InChIKeyNZTRWPAUTAXCNH-SMPFDBTDSA-N
XLogP6.65
TPSA187.26 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.07
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze methyl (E)-7-acetyloxy-11-[(2R,4S,6R)-2-(1-hydroxy-2-oxopropyl)-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6,10-trimethyl-8,11-bis(3-methylbutanoyloxy)-5-(2-oxobutoxy)undec-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-acetyloxy-11-[(2R,4S,6R)-2-(1-hydroxy-2-oxopropyl)-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6,10-trimethyl-8,11-bis(3-methylbutanoyloxy)-5-(2-oxobutoxy)undec-2-enoate?
The IUPAC name of methyl (E)-7-acetyloxy-11-[(2R,4S,6R)-2-(1-hydroxy-2-oxopropyl)-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6,10-trimethyl-8,11-bis(3-methylbutanoyloxy)-5-(2-oxobutoxy)undec-2-enoate (CID 6477167) is methyl (E)-7-acetyloxy-11-[(2R,4S,6R)-2-(1-hydroxy-2-oxopropyl)-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6,10-trimethyl-8,11-bis(3-methylbutanoyloxy)-5-(2-oxobutoxy)undec-2-enoate.
What is the SMILES notation for methyl (E)-7-acetyloxy-11-[(2R,4S,6R)-2-(1-hydroxy-2-oxopropyl)-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6,10-trimethyl-8,11-bis(3-methylbutanoyloxy)-5-(2-oxobutoxy)undec-2-enoate?
The canonical SMILES for methyl (E)-7-acetyloxy-11-[(2R,4S,6R)-2-(1-hydroxy-2-oxopropyl)-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6,10-trimethyl-8,11-bis(3-methylbutanoyloxy)-5-(2-oxobutoxy)undec-2-enoate is CCC(=O)COC(C/C=C(\C)C(=O)OC)C(C)C(OC(C)=O)C(CC(C)C(OC(=O)CC(C)C)C1CC(C)C[C@@]2(C[C@@H](C)C[C@H](C(O)C(C)=O)O2)O1)OC(=O)CC(C)C.
What is the InChIKey of methyl (E)-7-acetyloxy-11-[(2R,4S,6R)-2-(1-hydroxy-2-oxopropyl)-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6,10-trimethyl-8,11-bis(3-methylbutanoyloxy)-5-(2-oxobutoxy)undec-2-enoate?
The InChIKey is NZTRWPAUTAXCNH-SMPFDBTDSA-N. The full InChI is InChI=1S/C45H74O14/c1-14-34(48)24-54-35(16-15-29(8)44(52)53-13)31(10)43(55-33(12)47)37(56-39(49)17-25(2)3)21-30(9)42(57-40(50)18-26(4)5)38-20-28(7)23-45(59-38)22-27(6)19-36(58-45)41(51)32(11)46/h15,25-28,30-31,35-38,41-43,51H,14,16-24H2,1-13H3/b29-15+/t27-,28?,30?,31?,35?,36+,37?,38?,41?,42?,43?,45+/m0/s1.
What are the key properties of methyl (E)-7-acetyloxy-11-[(2R,4S,6R)-2-(1-hydroxy-2-oxopropyl)-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6,10-trimethyl-8,11-bis(3-methylbutanoyloxy)-5-(2-oxobutoxy)undec-2-enoate?
methyl (E)-7-acetyloxy-11-[(2R,4S,6R)-2-(1-hydroxy-2-oxopropyl)-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6,10-trimethyl-8,11-bis(3-methylbutanoyloxy)-5-(2-oxobutoxy)undec-2-enoate has a molecular weight of 839.07 g/mol, XLogP of 6.65, 23 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-acetyloxy-11-[(2R,4S,6R)-2-(1-hydroxy-2-oxopropyl)-4,10-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-2,6,10-trimethyl-8,11-bis(3-methylbutanoyloxy)-5-(2-oxobutoxy)undec-2-enoate is sourced from PubChem (CID 6477167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).