7,17-dihexoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene

C30H34O4 — CID 102053272

IUPAC7,17-dihexoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
SMILESCCCCCCOc1ccc2c(c1)oc1cc3c(cc12)oc1cc(OCCCCCC)ccc13
InChIInChI=1S/C30H34O4/c1-3-5-7-9-15-31-21-11-13-23-25-19-30-26(20-29(25)33-27(23)17-21)24-14-12-22(18-28(24)34-30)32-16-10-8-6-4-2/h11-14,17-20H,3-10,15-16H2,1-2H3
InChIKeyUGPKUDDVAIEAOY-UHFFFAOYSA-N
MW458.60 g/mol
LogP9.40
Rot. Bonds12

About 7,17-dihexoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene

7,17-dihexoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene (PubChem CID 102053272) has the molecular formula C30H34O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is 7,17-dihexoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene.

Molecular Properties

Compound Name7,17-dihexoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
PubChem CID102053272
Molecular FormulaC30H34O4
Molecular Weight458.60 g/mol
Exact Mass458.25
IUPAC Name7,17-dihexoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
SMILESCCCCCCOc1ccc2c(c1)oc1cc3c(cc12)oc1cc(OCCCCCC)ccc13
InChIInChI=1S/C30H34O4/c1-3-5-7-9-15-31-21-11-13-23-25-19-30-26(20-29(25)33-27(23)17-21)24-14-12-22(18-28(24)34-30)32-16-10-8-6-4-2/h11-14,17-20H,3-10,15-16H2,1-2H3
InChIKeyUGPKUDDVAIEAOY-UHFFFAOYSA-N
XLogP9.40
TPSA44.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7,17-dihexoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene with MolForge

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Related Compounds

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CID 118149901
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CID 139930263
7,19-dioctoxy-6,18-dioxahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58411019
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CID 175494716

Frequently Asked Questions

What is the IUPAC name of 7,17-dihexoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene?
The IUPAC name of 7,17-dihexoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene (CID 102053272) is 7,17-dihexoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene.
What is the SMILES notation for 7,17-dihexoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene?
The canonical SMILES for 7,17-dihexoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene is CCCCCCOc1ccc2c(c1)oc1cc3c(cc12)oc1cc(OCCCCCC)ccc13.
What is the InChIKey of 7,17-dihexoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene?
The InChIKey is UGPKUDDVAIEAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O4/c1-3-5-7-9-15-31-21-11-13-23-25-19-30-26(20-29(25)33-27(23)17-21)24-14-12-22(18-28(24)34-30)32-16-10-8-6-4-2/h11-14,17-20H,3-10,15-16H2,1-2H3.
What are the key properties of 7,17-dihexoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene?
7,17-dihexoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene has a molecular weight of 458.60 g/mol, XLogP of 9.40, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-dihexoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene is sourced from PubChem (CID 102053272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).