(3S,6S,8S,11S,12S,15R,16S,19S,21R)-8,19-dimethoxypentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene

C25H40O2 — CID 163080633

IUPAC(3S,6S,8S,11S,12S,15R,16S,19S,21R)-8,19-dimethoxypentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene
SMILESCO[C@H]1CC[C@H]2[C@@H](CC[C@H]3CC4=CC[C@@H]5C[C@@H](OC)CC[C@@H]5[C@H]4CC[C@@H]32)C1
InChIInChI=1S/C25H40O2/c1-26-20-7-9-22-18(14-20)5-3-16-13-17-4-6-19-15-21(27-2)8-10-23(19)25(17)12-11-24(16)22/h3,17-25H,4-15H2,1-2H3/t17-,18+,19-,20-,21-,22-,23-,24-,25-/m0/s1
InChIKeySRLQTLATHMPQSG-PSZPQWBSSA-N
MW372.59 g/mol
LogP6.01
Rot. Bonds2

About (3S,6S,8S,11S,12S,15R,16S,19S,21R)-8,19-dimethoxypentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene

(3S,6S,8S,11S,12S,15R,16S,19S,21R)-8,19-dimethoxypentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene (PubChem CID 163080633) has the molecular formula C25H40O2 and a molecular weight of 372.59 g/mol. Its IUPAC name is (3S,6S,8S,11S,12S,15R,16S,19S,21R)-8,19-dimethoxypentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene.

Molecular Properties

Compound Name(3S,6S,8S,11S,12S,15R,16S,19S,21R)-8,19-dimethoxypentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene
PubChem CID163080633
Molecular FormulaC25H40O2
Molecular Weight372.59 g/mol
Exact Mass372.30
IUPAC Name(3S,6S,8S,11S,12S,15R,16S,19S,21R)-8,19-dimethoxypentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene
SMILESCO[C@H]1CC[C@H]2[C@@H](CC[C@H]3CC4=CC[C@@H]5C[C@@H](OC)CC[C@@H]5[C@H]4CC[C@@H]32)C1
InChIInChI=1S/C25H40O2/c1-26-20-7-9-22-18(14-20)5-3-16-13-17-4-6-19-15-21(27-2)8-10-23(19)25(17)12-11-24(16)22/h3,17-25H,4-15H2,1-2H3/t17-,18+,19-,20-,21-,22-,23-,24-,25-/m0/s1
InChIKeySRLQTLATHMPQSG-PSZPQWBSSA-N
XLogP6.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.59
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,6S,8S,11S,12S,15R,16S,19S,21R)-8,19-dimethoxypentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,8S,11S,12S,15R,16S,19S,21R)-8,19-dimethoxypentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene?
The IUPAC name of (3S,6S,8S,11S,12S,15R,16S,19S,21R)-8,19-dimethoxypentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene (CID 163080633) is (3S,6S,8S,11S,12S,15R,16S,19S,21R)-8,19-dimethoxypentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene.
What is the SMILES notation for (3S,6S,8S,11S,12S,15R,16S,19S,21R)-8,19-dimethoxypentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene?
The canonical SMILES for (3S,6S,8S,11S,12S,15R,16S,19S,21R)-8,19-dimethoxypentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene is CO[C@H]1CC[C@H]2[C@@H](CC[C@H]3CC4=CC[C@@H]5C[C@@H](OC)CC[C@@H]5[C@H]4CC[C@@H]32)C1.
What is the InChIKey of (3S,6S,8S,11S,12S,15R,16S,19S,21R)-8,19-dimethoxypentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene?
The InChIKey is SRLQTLATHMPQSG-PSZPQWBSSA-N. The full InChI is InChI=1S/C25H40O2/c1-26-20-7-9-22-18(14-20)5-3-16-13-17-4-6-19-15-21(27-2)8-10-23(19)25(17)12-11-24(16)22/h3,17-25H,4-15H2,1-2H3/t17-,18+,19-,20-,21-,22-,23-,24-,25-/m0/s1.
What are the key properties of (3S,6S,8S,11S,12S,15R,16S,19S,21R)-8,19-dimethoxypentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene?
(3S,6S,8S,11S,12S,15R,16S,19S,21R)-8,19-dimethoxypentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene has a molecular weight of 372.59 g/mol, XLogP of 6.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,8S,11S,12S,15R,16S,19S,21R)-8,19-dimethoxypentacyclo[13.8.0.03,12.06,11.016,21]tricos-1(23)-ene is sourced from PubChem (CID 163080633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).