methyl 2-[(5R)-4,8-dihydroxy-5-methyl-5-(7-methyl-2-oxooct-7-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate

C23H36O8 — CID 145181492

IUPACmethyl 2-[(5R)-4,8-dihydroxy-5-methyl-5-(7-methyl-2-oxooct-7-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
SMILESC=C(C)CCCCC(=O)C[C@@]1(C)OC2C(O)C3OC(CC(=O)OC)CCC3OC2C1O
InChIInChI=1S/C23H36O8/c1-13(2)7-5-6-8-14(24)12-23(3)22(27)21-20(31-23)18(26)19-16(30-21)10-9-15(29-19)11-17(25)28-4/h15-16,18-22,26-27H,1,5-12H2,2-4H3/t15?,16?,18?,19?,20?,21?,22?,23-/m1/s1
InChIKeyFVDLPARABBCDHX-UNHPSZKBSA-N
MW440.53 g/mol
LogP1.84
Rot. Bonds9

About methyl 2-[(5R)-4,8-dihydroxy-5-methyl-5-(7-methyl-2-oxooct-7-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate

methyl 2-[(5R)-4,8-dihydroxy-5-methyl-5-(7-methyl-2-oxooct-7-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate (PubChem CID 145181492) has the molecular formula C23H36O8 and a molecular weight of 440.53 g/mol. Its IUPAC name is methyl 2-[(5R)-4,8-dihydroxy-5-methyl-5-(7-methyl-2-oxooct-7-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(5R)-4,8-dihydroxy-5-methyl-5-(7-methyl-2-oxooct-7-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
PubChem CID145181492
Molecular FormulaC23H36O8
Molecular Weight440.53 g/mol
Exact Mass440.24
IUPAC Namemethyl 2-[(5R)-4,8-dihydroxy-5-methyl-5-(7-methyl-2-oxooct-7-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate
SMILESC=C(C)CCCCC(=O)C[C@@]1(C)OC2C(O)C3OC(CC(=O)OC)CCC3OC2C1O
InChIInChI=1S/C23H36O8/c1-13(2)7-5-6-8-14(24)12-23(3)22(27)21-20(31-23)18(26)19-16(30-21)10-9-15(29-19)11-17(25)28-4/h15-16,18-22,26-27H,1,5-12H2,2-4H3/t15?,16?,18?,19?,20?,21?,22?,23-/m1/s1
InChIKeyFVDLPARABBCDHX-UNHPSZKBSA-N
XLogP1.84
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 2-[(5R)-4,8-dihydroxy-5-methyl-5-(7-methyl-2-oxooct-7-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5R)-4,8-dihydroxy-5-methyl-5-(7-methyl-2-oxooct-7-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?
The IUPAC name of methyl 2-[(5R)-4,8-dihydroxy-5-methyl-5-(7-methyl-2-oxooct-7-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate (CID 145181492) is methyl 2-[(5R)-4,8-dihydroxy-5-methyl-5-(7-methyl-2-oxooct-7-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate.
What is the SMILES notation for methyl 2-[(5R)-4,8-dihydroxy-5-methyl-5-(7-methyl-2-oxooct-7-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?
The canonical SMILES for methyl 2-[(5R)-4,8-dihydroxy-5-methyl-5-(7-methyl-2-oxooct-7-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate is C=C(C)CCCCC(=O)C[C@@]1(C)OC2C(O)C3OC(CC(=O)OC)CCC3OC2C1O.
What is the InChIKey of methyl 2-[(5R)-4,8-dihydroxy-5-methyl-5-(7-methyl-2-oxooct-7-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?
The InChIKey is FVDLPARABBCDHX-UNHPSZKBSA-N. The full InChI is InChI=1S/C23H36O8/c1-13(2)7-5-6-8-14(24)12-23(3)22(27)21-20(31-23)18(26)19-16(30-21)10-9-15(29-19)11-17(25)28-4/h15-16,18-22,26-27H,1,5-12H2,2-4H3/t15?,16?,18?,19?,20?,21?,22?,23-/m1/s1.
What are the key properties of methyl 2-[(5R)-4,8-dihydroxy-5-methyl-5-(7-methyl-2-oxooct-7-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate?
methyl 2-[(5R)-4,8-dihydroxy-5-methyl-5-(7-methyl-2-oxooct-7-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate has a molecular weight of 440.53 g/mol, XLogP of 1.84, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5R)-4,8-dihydroxy-5-methyl-5-(7-methyl-2-oxooct-7-enyl)-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetate is sourced from PubChem (CID 145181492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).