[(1S,2R,3S,4S,5R)-5-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoxy]but-1-en-2-yl]-2,4-dihydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate

C30H46O8 — CID 102185374

IUPAC[(1S,2R,3S,4S,5R)-5-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoxy]but-1-en-2-yl]-2,4-dihydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate
SMILESC=C(C(CC1OC1(C)C)OC/C(C)=C\C)[C@H]1C[C@H](OC(=O)/C(C)=C\C)[C@@](C)(O)[C@@H](OC(=O)/C(C)=C\C)C1O
InChIInChI=1S/C30H46O8/c1-11-17(4)16-35-22(15-23-29(8,9)38-23)20(7)21-14-24(36-27(32)18(5)12-2)30(10,34)26(25(21)31)37-28(33)19(6)13-3/h11-13,21-26,31,34H,7,14-16H2,1-6,8-10H3/b17-11-,18-12-,19-13-/t21-,22?,23?,24+,25?,26+,30-/m1/s1
InChIKeyHWLZRSKOTPTING-DUCLXDFYSA-N
MW534.69 g/mol
LogP4.35
Rot. Bonds11

About [(1S,2R,3S,4S,5R)-5-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoxy]but-1-en-2-yl]-2,4-dihydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate

[(1S,2R,3S,4S,5R)-5-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoxy]but-1-en-2-yl]-2,4-dihydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate (PubChem CID 102185374) has the molecular formula C30H46O8 and a molecular weight of 534.69 g/mol. Its IUPAC name is [(1S,2R,3S,4S,5R)-5-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoxy]but-1-en-2-yl]-2,4-dihydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,2R,3S,4S,5R)-5-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoxy]but-1-en-2-yl]-2,4-dihydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate
PubChem CID102185374
Molecular FormulaC30H46O8
Molecular Weight534.69 g/mol
Exact Mass534.32
IUPAC Name[(1S,2R,3S,4S,5R)-5-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoxy]but-1-en-2-yl]-2,4-dihydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate
SMILESC=C(C(CC1OC1(C)C)OC/C(C)=C\C)[C@H]1C[C@H](OC(=O)/C(C)=C\C)[C@@](C)(O)[C@@H](OC(=O)/C(C)=C\C)C1O
InChIInChI=1S/C30H46O8/c1-11-17(4)16-35-22(15-23-29(8,9)38-23)20(7)21-14-24(36-27(32)18(5)12-2)30(10,34)26(25(21)31)37-28(33)19(6)13-3/h11-13,21-26,31,34H,7,14-16H2,1-6,8-10H3/b17-11-,18-12-,19-13-/t21-,22?,23?,24+,25?,26+,30-/m1/s1
InChIKeyHWLZRSKOTPTING-DUCLXDFYSA-N
XLogP4.35
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.69
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1S,2R,3S,4S,5R)-5-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoxy]but-1-en-2-yl]-2,4-dihydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4S,5R)-5-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoxy]but-1-en-2-yl]-2,4-dihydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1S,2R,3S,4S,5R)-5-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoxy]but-1-en-2-yl]-2,4-dihydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate (CID 102185374) is [(1S,2R,3S,4S,5R)-5-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoxy]but-1-en-2-yl]-2,4-dihydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1S,2R,3S,4S,5R)-5-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoxy]but-1-en-2-yl]-2,4-dihydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1S,2R,3S,4S,5R)-5-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoxy]but-1-en-2-yl]-2,4-dihydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate is C=C(C(CC1OC1(C)C)OC/C(C)=C\C)[C@H]1C[C@H](OC(=O)/C(C)=C\C)[C@@](C)(O)[C@@H](OC(=O)/C(C)=C\C)C1O.
What is the InChIKey of [(1S,2R,3S,4S,5R)-5-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoxy]but-1-en-2-yl]-2,4-dihydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate?
The InChIKey is HWLZRSKOTPTING-DUCLXDFYSA-N. The full InChI is InChI=1S/C30H46O8/c1-11-17(4)16-35-22(15-23-29(8,9)38-23)20(7)21-14-24(36-27(32)18(5)12-2)30(10,34)26(25(21)31)37-28(33)19(6)13-3/h11-13,21-26,31,34H,7,14-16H2,1-6,8-10H3/b17-11-,18-12-,19-13-/t21-,22?,23?,24+,25?,26+,30-/m1/s1.
What are the key properties of [(1S,2R,3S,4S,5R)-5-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoxy]but-1-en-2-yl]-2,4-dihydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate?
[(1S,2R,3S,4S,5R)-5-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoxy]but-1-en-2-yl]-2,4-dihydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate has a molecular weight of 534.69 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4S,5R)-5-[4-(3,3-dimethyloxiran-2-yl)-3-[(Z)-2-methylbut-2-enoxy]but-1-en-2-yl]-2,4-dihydroxy-2-methyl-3-[(Z)-2-methylbut-2-enoyl]oxycyclohexyl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 102185374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).