2-[(1E,9S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl 4-pyren-1-ylbutanoate

C41H48O5 — CID 100933382

IUPAC2-[(1E,9S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl 4-pyren-1-ylbutanoate
SMILESCOC[C@@]1(O)CCC2/C1=C\C1(C)CCC(C(C)COC(=O)CCCc3ccc4ccc5cccc6ccc3c4c56)=C1C[C@H](O)C2C
InChIInChI=1S/C41H48O5/c1-25(31-17-19-40(3)22-35-32(18-20-41(35,44)24-45-4)26(2)36(42)21-34(31)40)23-46-37(43)10-6-7-27-11-12-30-14-13-28-8-5-9-29-15-16-33(27)39(30)38(28)29/h5,8-9,11-16,22,25-26,32,36,42,44H,6-7,10,17-21,23-24H2,1-4H3/b35-22+/t25?,26?,32?,36-,40?,41-/m0/s1
InChIKeyTYDGKFBYLGHHKR-VFDCVVDTSA-N
MW620.83 g/mol
LogP8.30
Rot. Bonds9

About 2-[(1E,9S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl 4-pyren-1-ylbutanoate

2-[(1E,9S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl 4-pyren-1-ylbutanoate (PubChem CID 100933382) has the molecular formula C41H48O5 and a molecular weight of 620.83 g/mol. Its IUPAC name is 2-[(1E,9S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl 4-pyren-1-ylbutanoate.

Molecular Properties

Compound Name2-[(1E,9S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl 4-pyren-1-ylbutanoate
PubChem CID100933382
Molecular FormulaC41H48O5
Molecular Weight620.83 g/mol
Exact Mass620.35
IUPAC Name2-[(1E,9S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl 4-pyren-1-ylbutanoate
SMILESCOC[C@@]1(O)CCC2/C1=C\C1(C)CCC(C(C)COC(=O)CCCc3ccc4ccc5cccc6ccc3c4c56)=C1C[C@H](O)C2C
InChIInChI=1S/C41H48O5/c1-25(31-17-19-40(3)22-35-32(18-20-41(35,44)24-45-4)26(2)36(42)21-34(31)40)23-46-37(43)10-6-7-27-11-12-30-14-13-28-8-5-9-29-15-16-33(27)39(30)38(28)29/h5,8-9,11-16,22,25-26,32,36,42,44H,6-7,10,17-21,23-24H2,1-4H3/b35-22+/t25?,26?,32?,36-,40?,41-/m0/s1
InChIKeyTYDGKFBYLGHHKR-VFDCVVDTSA-N
XLogP8.30
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.83
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[(1E,9S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl 4-pyren-1-ylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1E,9S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl 4-pyren-1-ylbutanoate?
The IUPAC name of 2-[(1E,9S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl 4-pyren-1-ylbutanoate (CID 100933382) is 2-[(1E,9S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl 4-pyren-1-ylbutanoate.
What is the SMILES notation for 2-[(1E,9S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl 4-pyren-1-ylbutanoate?
The canonical SMILES for 2-[(1E,9S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl 4-pyren-1-ylbutanoate is COC[C@@]1(O)CCC2/C1=C\C1(C)CCC(C(C)COC(=O)CCCc3ccc4ccc5cccc6ccc3c4c56)=C1C[C@H](O)C2C.
What is the InChIKey of 2-[(1E,9S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl 4-pyren-1-ylbutanoate?
The InChIKey is TYDGKFBYLGHHKR-VFDCVVDTSA-N. The full InChI is InChI=1S/C41H48O5/c1-25(31-17-19-40(3)22-35-32(18-20-41(35,44)24-45-4)26(2)36(42)21-34(31)40)23-46-37(43)10-6-7-27-11-12-30-14-13-28-8-5-9-29-15-16-33(27)39(30)38(28)29/h5,8-9,11-16,22,25-26,32,36,42,44H,6-7,10,17-21,23-24H2,1-4H3/b35-22+/t25?,26?,32?,36-,40?,41-/m0/s1.
What are the key properties of 2-[(1E,9S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl 4-pyren-1-ylbutanoate?
2-[(1E,9S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl 4-pyren-1-ylbutanoate has a molecular weight of 620.83 g/mol, XLogP of 8.30, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,9S,14R)-9,14-dihydroxy-14-(methoxymethyl)-3,10-dimethyl-6-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]propyl 4-pyren-1-ylbutanoate is sourced from PubChem (CID 100933382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).