[(2S,3S,4E,6E)-2-hydroxy-2-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl] acetate

C26H36O8 — CID 162912716

IUPAC[(2S,3S,4E,6E)-2-hydroxy-2-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl] acetate
SMILESCOc1c(C)c([C@@](C)(O)[C@@H](OC(C)=O)/C(C)=C/C(C)=C/[C@]2(C)O[C@H](C)[C@@]3(C)O[C@H]32)oc(=O)c1C
InChIInChI=1S/C26H36O8/c1-13(12-24(7)23-26(9,34-23)17(5)33-24)11-14(2)20(31-18(6)27)25(8,29)21-15(3)19(30-10)16(4)22(28)32-21/h11-12,17,20,23,29H,1-10H3/b13-12+,14-11+/t17-,20+,23+,24+,25+,26-/m1/s1
InChIKeyBWFBYMWNGMAUMC-UELGWNLWSA-N
MW476.57 g/mol
LogP3.63
Rot. Bonds7

About [(2S,3S,4E,6E)-2-hydroxy-2-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl] acetate

[(2S,3S,4E,6E)-2-hydroxy-2-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl] acetate (PubChem CID 162912716) has the molecular formula C26H36O8 and a molecular weight of 476.57 g/mol. Its IUPAC name is [(2S,3S,4E,6E)-2-hydroxy-2-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4E,6E)-2-hydroxy-2-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl] acetate
PubChem CID162912716
Molecular FormulaC26H36O8
Molecular Weight476.57 g/mol
Exact Mass476.24
IUPAC Name[(2S,3S,4E,6E)-2-hydroxy-2-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl] acetate
SMILESCOc1c(C)c([C@@](C)(O)[C@@H](OC(C)=O)/C(C)=C/C(C)=C/[C@]2(C)O[C@H](C)[C@@]3(C)O[C@H]32)oc(=O)c1C
InChIInChI=1S/C26H36O8/c1-13(12-24(7)23-26(9,34-23)17(5)33-24)11-14(2)20(31-18(6)27)25(8,29)21-15(3)19(30-10)16(4)22(28)32-21/h11-12,17,20,23,29H,1-10H3/b13-12+,14-11+/t17-,20+,23+,24+,25+,26-/m1/s1
InChIKeyBWFBYMWNGMAUMC-UELGWNLWSA-N
XLogP3.63
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S,4E,6E)-2-hydroxy-2-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4E,6E)-2-hydroxy-2-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl] acetate?
The IUPAC name of [(2S,3S,4E,6E)-2-hydroxy-2-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl] acetate (CID 162912716) is [(2S,3S,4E,6E)-2-hydroxy-2-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4E,6E)-2-hydroxy-2-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl] acetate?
The canonical SMILES for [(2S,3S,4E,6E)-2-hydroxy-2-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl] acetate is COc1c(C)c([C@@](C)(O)[C@@H](OC(C)=O)/C(C)=C/C(C)=C/[C@]2(C)O[C@H](C)[C@@]3(C)O[C@H]32)oc(=O)c1C.
What is the InChIKey of [(2S,3S,4E,6E)-2-hydroxy-2-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl] acetate?
The InChIKey is BWFBYMWNGMAUMC-UELGWNLWSA-N. The full InChI is InChI=1S/C26H36O8/c1-13(12-24(7)23-26(9,34-23)17(5)33-24)11-14(2)20(31-18(6)27)25(8,29)21-15(3)19(30-10)16(4)22(28)32-21/h11-12,17,20,23,29H,1-10H3/b13-12+,14-11+/t17-,20+,23+,24+,25+,26-/m1/s1.
What are the key properties of [(2S,3S,4E,6E)-2-hydroxy-2-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl] acetate?
[(2S,3S,4E,6E)-2-hydroxy-2-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl] acetate has a molecular weight of 476.57 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4E,6E)-2-hydroxy-2-(4-methoxy-3,5-dimethyl-6-oxopyran-2-yl)-4,6-dimethyl-7-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]hepta-4,6-dien-3-yl] acetate is sourced from PubChem (CID 162912716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).