(2R,15S,18R,19S)-7-methoxy-18-methyl-19-propyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7,20-triene

C26H36O3 — CID 67616541

IUPAC(2R,15S,18R,19S)-7-methoxy-18-methyl-19-propyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7,20-triene
SMILESCCC[C@@]12C=CC3(CC1)[C@@H]1CCC4=C(C5OCCOC5=C(OC)C4)[C@H]1CC[C@@]32C
InChIInChI=1S/C26H36O3/c1-4-8-25-10-12-26(13-11-25)19-6-5-17-16-20(27-3)22-23(29-15-14-28-22)21(17)18(19)7-9-24(25,26)2/h10,12,18-19,23H,4-9,11,13-16H2,1-3H3/t18-,19+,23?,24+,25+,26?/m0/s1
InChIKeyVGHRCGFDEUAYNX-KASJPJQZSA-N
MW396.57 g/mol
LogP5.92
Rot. Bonds3

About (2R,15S,18R,19S)-7-methoxy-18-methyl-19-propyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7,20-triene

(2R,15S,18R,19S)-7-methoxy-18-methyl-19-propyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7,20-triene (PubChem CID 67616541) has the molecular formula C26H36O3 and a molecular weight of 396.57 g/mol. Its IUPAC name is (2R,15S,18R,19S)-7-methoxy-18-methyl-19-propyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7,20-triene.

Molecular Properties

Compound Name(2R,15S,18R,19S)-7-methoxy-18-methyl-19-propyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7,20-triene
PubChem CID67616541
Molecular FormulaC26H36O3
Molecular Weight396.57 g/mol
Exact Mass396.27
IUPAC Name(2R,15S,18R,19S)-7-methoxy-18-methyl-19-propyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7,20-triene
SMILESCCC[C@@]12C=CC3(CC1)[C@@H]1CCC4=C(C5OCCOC5=C(OC)C4)[C@H]1CC[C@@]32C
InChIInChI=1S/C26H36O3/c1-4-8-25-10-12-26(13-11-25)19-6-5-17-16-20(27-3)22-23(29-15-14-28-22)21(17)18(19)7-9-24(25,26)2/h10,12,18-19,23H,4-9,11,13-16H2,1-3H3/t18-,19+,23?,24+,25+,26?/m0/s1
InChIKeyVGHRCGFDEUAYNX-KASJPJQZSA-N
XLogP5.92
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2R,15S,18R,19S)-7-methoxy-18-methyl-19-propyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7,20-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,15S,18R,19S)-7-methoxy-18-methyl-19-propyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7,20-triene?
The IUPAC name of (2R,15S,18R,19S)-7-methoxy-18-methyl-19-propyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7,20-triene (CID 67616541) is (2R,15S,18R,19S)-7-methoxy-18-methyl-19-propyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7,20-triene.
What is the SMILES notation for (2R,15S,18R,19S)-7-methoxy-18-methyl-19-propyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7,20-triene?
The canonical SMILES for (2R,15S,18R,19S)-7-methoxy-18-methyl-19-propyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7,20-triene is CCC[C@@]12C=CC3(CC1)[C@@H]1CCC4=C(C5OCCOC5=C(OC)C4)[C@H]1CC[C@@]32C.
What is the InChIKey of (2R,15S,18R,19S)-7-methoxy-18-methyl-19-propyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7,20-triene?
The InChIKey is VGHRCGFDEUAYNX-KASJPJQZSA-N. The full InChI is InChI=1S/C26H36O3/c1-4-8-25-10-12-26(13-11-25)19-6-5-17-16-20(27-3)22-23(29-15-14-28-22)21(17)18(19)7-9-24(25,26)2/h10,12,18-19,23H,4-9,11,13-16H2,1-3H3/t18-,19+,23?,24+,25+,26?/m0/s1.
What are the key properties of (2R,15S,18R,19S)-7-methoxy-18-methyl-19-propyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7,20-triene?
(2R,15S,18R,19S)-7-methoxy-18-methyl-19-propyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7,20-triene has a molecular weight of 396.57 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,15S,18R,19S)-7-methoxy-18-methyl-19-propyl-9,12-dioxahexacyclo[17.2.2.01,18.02,15.05,14.08,13]tricosa-5(14),7,20-triene is sourced from PubChem (CID 67616541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).