12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-methoxycyclohexane-1-carboxylate

C31H50O5 — CID 144611969

IUPAC12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-methoxycyclohexane-1-carboxylate
SMILESCOC1CCC(C(=O)OC2COC3CCC4CCCCC4C3C3C(CCC4CCCCC43)OC2)CC1
InChIInChI=1S/C31H50O5/c1-33-23-14-10-22(11-15-23)31(32)36-24-18-34-27-16-12-20-6-2-4-8-25(20)29(27)30-26-9-5-3-7-21(26)13-17-28(30)35-19-24/h20-30H,2-19H2,1H3
InChIKeyFWNKLGJBYWZKQQ-UHFFFAOYSA-N
MW502.74 g/mol
LogP6.32
Rot. Bonds3

About 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-methoxycyclohexane-1-carboxylate

12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-methoxycyclohexane-1-carboxylate (PubChem CID 144611969) has the molecular formula C31H50O5 and a molecular weight of 502.74 g/mol. Its IUPAC name is 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-methoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Name12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-methoxycyclohexane-1-carboxylate
PubChem CID144611969
Molecular FormulaC31H50O5
Molecular Weight502.74 g/mol
Exact Mass502.37
IUPAC Name12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-methoxycyclohexane-1-carboxylate
SMILESCOC1CCC(C(=O)OC2COC3CCC4CCCCC4C3C3C(CCC4CCCCC43)OC2)CC1
InChIInChI=1S/C31H50O5/c1-33-23-14-10-22(11-15-23)31(32)36-24-18-34-27-16-12-20-6-2-4-8-25(20)29(27)30-26-9-5-3-7-21(26)13-17-28(30)35-19-24/h20-30H,2-19H2,1H3
InChIKeyFWNKLGJBYWZKQQ-UHFFFAOYSA-N
XLogP6.32
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.74
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-methoxycyclohexane-1-carboxylate?
The IUPAC name of 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-methoxycyclohexane-1-carboxylate (CID 144611969) is 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-methoxycyclohexane-1-carboxylate.
What is the SMILES notation for 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-methoxycyclohexane-1-carboxylate?
The canonical SMILES for 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-methoxycyclohexane-1-carboxylate is COC1CCC(C(=O)OC2COC3CCC4CCCCC4C3C3C(CCC4CCCCC43)OC2)CC1.
What is the InChIKey of 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-methoxycyclohexane-1-carboxylate?
The InChIKey is FWNKLGJBYWZKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50O5/c1-33-23-14-10-22(11-15-23)31(32)36-24-18-34-27-16-12-20-6-2-4-8-25(20)29(27)30-26-9-5-3-7-21(26)13-17-28(30)35-19-24/h20-30H,2-19H2,1H3.
What are the key properties of 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-methoxycyclohexane-1-carboxylate?
12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-methoxycyclohexane-1-carboxylate has a molecular weight of 502.74 g/mol, XLogP of 6.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosan-14-yl 4-methoxycyclohexane-1-carboxylate is sourced from PubChem (CID 144611969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).