7,13-dioxatetracyclo[17.2.2.12,6.114,18]pentacosa-2(25),3,5,14,16,18(24),20-heptaene-1,19-diol

C23H26O4 — CID 132500777

IUPAC7,13-dioxatetracyclo[17.2.2.12,6.114,18]pentacosa-2(25),3,5,14,16,18(24),20-heptaene-1,19-diol
SMILESOC12C=CC(O)(CC1)c1cccc(c1)OCCCCCOc1cccc2c1
InChIInChI=1S/C23H26O4/c24-22-10-12-23(25,13-11-22)19-7-5-9-21(17-19)27-15-3-1-2-14-26-20-8-4-6-18(22)16-20/h4-10,12,16-17,24-25H,1-3,11,13-15H2
InChIKeyDVMWCCSYCNIXRC-UHFFFAOYSA-N
MW366.46 g/mol
LogP4.05
Rot. Bonds

About 7,13-dioxatetracyclo[17.2.2.12,6.114,18]pentacosa-2(25),3,5,14,16,18(24),20-heptaene-1,19-diol

7,13-dioxatetracyclo[17.2.2.12,6.114,18]pentacosa-2(25),3,5,14,16,18(24),20-heptaene-1,19-diol (PubChem CID 132500777) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is 7,13-dioxatetracyclo[17.2.2.12,6.114,18]pentacosa-2(25),3,5,14,16,18(24),20-heptaene-1,19-diol.

Molecular Properties

Compound Name7,13-dioxatetracyclo[17.2.2.12,6.114,18]pentacosa-2(25),3,5,14,16,18(24),20-heptaene-1,19-diol
PubChem CID132500777
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name7,13-dioxatetracyclo[17.2.2.12,6.114,18]pentacosa-2(25),3,5,14,16,18(24),20-heptaene-1,19-diol
SMILESOC12C=CC(O)(CC1)c1cccc(c1)OCCCCCOc1cccc2c1
InChIInChI=1S/C23H26O4/c24-22-10-12-23(25,13-11-22)19-7-5-9-21(17-19)27-15-3-1-2-14-26-20-8-4-6-18(22)16-20/h4-10,12,16-17,24-25H,1-3,11,13-15H2
InChIKeyDVMWCCSYCNIXRC-UHFFFAOYSA-N
XLogP4.05
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,13-dioxatetracyclo[17.2.2.12,6.114,18]pentacosa-2(25),3,5,14,16,18(24),20-heptaene-1,19-diol?
The IUPAC name of 7,13-dioxatetracyclo[17.2.2.12,6.114,18]pentacosa-2(25),3,5,14,16,18(24),20-heptaene-1,19-diol (CID 132500777) is 7,13-dioxatetracyclo[17.2.2.12,6.114,18]pentacosa-2(25),3,5,14,16,18(24),20-heptaene-1,19-diol.
What is the SMILES notation for 7,13-dioxatetracyclo[17.2.2.12,6.114,18]pentacosa-2(25),3,5,14,16,18(24),20-heptaene-1,19-diol?
The canonical SMILES for 7,13-dioxatetracyclo[17.2.2.12,6.114,18]pentacosa-2(25),3,5,14,16,18(24),20-heptaene-1,19-diol is OC12C=CC(O)(CC1)c1cccc(c1)OCCCCCOc1cccc2c1.
What is the InChIKey of 7,13-dioxatetracyclo[17.2.2.12,6.114,18]pentacosa-2(25),3,5,14,16,18(24),20-heptaene-1,19-diol?
The InChIKey is DVMWCCSYCNIXRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4/c24-22-10-12-23(25,13-11-22)19-7-5-9-21(17-19)27-15-3-1-2-14-26-20-8-4-6-18(22)16-20/h4-10,12,16-17,24-25H,1-3,11,13-15H2.
What are the key properties of 7,13-dioxatetracyclo[17.2.2.12,6.114,18]pentacosa-2(25),3,5,14,16,18(24),20-heptaene-1,19-diol?
7,13-dioxatetracyclo[17.2.2.12,6.114,18]pentacosa-2(25),3,5,14,16,18(24),20-heptaene-1,19-diol has a molecular weight of 366.46 g/mol, XLogP of 4.05, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,13-dioxatetracyclo[17.2.2.12,6.114,18]pentacosa-2(25),3,5,14,16,18(24),20-heptaene-1,19-diol is sourced from PubChem (CID 132500777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).