4-methoxy-5-methyl-6-[(2R,3S)-2-methyl-3-[(2E,4E)-4-methyl-5-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one

C23H30O6 — CID 163039106

IUPAC4-methoxy-5-methyl-6-[(2R,3S)-2-methyl-3-[(2E,4E)-4-methyl-5-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one
SMILESCOc1cc(=O)oc([C@]2(C)O[C@H]2/C(C)=C/C(C)=C/[C@]2(C)O[C@H](C)[C@@]3(C)O[C@H]32)c1C
InChIInChI=1S/C23H30O6/c1-12(11-21(5)20-22(6,29-20)15(4)27-21)9-13(2)18-23(7,28-18)19-14(3)16(25-8)10-17(24)26-19/h9-11,15,18,20H,1-8H3/b12-11+,13-9+/t15-,18+,20+,21+,22-,23-/m1/s1
InChIKeyOECUDTNQFAWZDD-JINAKDDYSA-N
MW402.49 g/mol
LogP3.80
Rot. Bonds5

About 4-methoxy-5-methyl-6-[(2R,3S)-2-methyl-3-[(2E,4E)-4-methyl-5-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one

4-methoxy-5-methyl-6-[(2R,3S)-2-methyl-3-[(2E,4E)-4-methyl-5-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one (PubChem CID 163039106) has the molecular formula C23H30O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is 4-methoxy-5-methyl-6-[(2R,3S)-2-methyl-3-[(2E,4E)-4-methyl-5-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one.

Molecular Properties

Compound Name4-methoxy-5-methyl-6-[(2R,3S)-2-methyl-3-[(2E,4E)-4-methyl-5-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one
PubChem CID163039106
Molecular FormulaC23H30O6
Molecular Weight402.49 g/mol
Exact Mass402.20
IUPAC Name4-methoxy-5-methyl-6-[(2R,3S)-2-methyl-3-[(2E,4E)-4-methyl-5-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one
SMILESCOc1cc(=O)oc([C@]2(C)O[C@H]2/C(C)=C/C(C)=C/[C@]2(C)O[C@H](C)[C@@]3(C)O[C@H]32)c1C
InChIInChI=1S/C23H30O6/c1-12(11-21(5)20-22(6,29-20)15(4)27-21)9-13(2)18-23(7,28-18)19-14(3)16(25-8)10-17(24)26-19/h9-11,15,18,20H,1-8H3/b12-11+,13-9+/t15-,18+,20+,21+,22-,23-/m1/s1
InChIKeyOECUDTNQFAWZDD-JINAKDDYSA-N
XLogP3.80
TPSA73.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-5-methyl-6-[(2R,3S)-2-methyl-3-[(2E,4E)-4-methyl-5-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one?
The IUPAC name of 4-methoxy-5-methyl-6-[(2R,3S)-2-methyl-3-[(2E,4E)-4-methyl-5-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one (CID 163039106) is 4-methoxy-5-methyl-6-[(2R,3S)-2-methyl-3-[(2E,4E)-4-methyl-5-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one.
What is the SMILES notation for 4-methoxy-5-methyl-6-[(2R,3S)-2-methyl-3-[(2E,4E)-4-methyl-5-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one?
The canonical SMILES for 4-methoxy-5-methyl-6-[(2R,3S)-2-methyl-3-[(2E,4E)-4-methyl-5-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one is COc1cc(=O)oc([C@]2(C)O[C@H]2/C(C)=C/C(C)=C/[C@]2(C)O[C@H](C)[C@@]3(C)O[C@H]32)c1C.
What is the InChIKey of 4-methoxy-5-methyl-6-[(2R,3S)-2-methyl-3-[(2E,4E)-4-methyl-5-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one?
The InChIKey is OECUDTNQFAWZDD-JINAKDDYSA-N. The full InChI is InChI=1S/C23H30O6/c1-12(11-21(5)20-22(6,29-20)15(4)27-21)9-13(2)18-23(7,28-18)19-14(3)16(25-8)10-17(24)26-19/h9-11,15,18,20H,1-8H3/b12-11+,13-9+/t15-,18+,20+,21+,22-,23-/m1/s1.
What are the key properties of 4-methoxy-5-methyl-6-[(2R,3S)-2-methyl-3-[(2E,4E)-4-methyl-5-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one?
4-methoxy-5-methyl-6-[(2R,3S)-2-methyl-3-[(2E,4E)-4-methyl-5-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one has a molecular weight of 402.49 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-5-methyl-6-[(2R,3S)-2-methyl-3-[(2E,4E)-4-methyl-5-[(1S,2S,4R,5R)-2,4,5-trimethyl-3,6-dioxabicyclo[3.1.0]hexan-2-yl]penta-2,4-dien-2-yl]oxiran-2-yl]pyran-2-one is sourced from PubChem (CID 163039106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).