3-hexoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

C26H24OS — CID 140901514

IUPAC3-hexoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESCCCCCCOc1c2ccccc2cc2sc3cc4ccccc4cc3c12
InChIInChI=1S/C26H24OS/c1-2-3-4-9-14-27-26-21-13-8-7-12-20(21)17-24-25(26)22-15-18-10-5-6-11-19(18)16-23(22)28-24/h5-8,10-13,15-17H,2-4,9,14H2,1H3
InChIKeyMZSVIAVZVRKWJF-UHFFFAOYSA-N
MW384.54 g/mol
LogP8.32
Rot. Bonds6

About 3-hexoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

3-hexoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (PubChem CID 140901514) has the molecular formula C26H24OS and a molecular weight of 384.54 g/mol. Its IUPAC name is 3-hexoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

Molecular Properties

Compound Name3-hexoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
PubChem CID140901514
Molecular FormulaC26H24OS
Molecular Weight384.54 g/mol
Exact Mass384.15
IUPAC Name3-hexoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESCCCCCCOc1c2ccccc2cc2sc3cc4ccccc4cc3c12
InChIInChI=1S/C26H24OS/c1-2-3-4-9-14-27-26-21-13-8-7-12-20(21)17-24-25(26)22-15-18-10-5-6-11-19(18)16-23(22)28-24/h5-8,10-13,15-17H,2-4,9,14H2,1H3
InChIKeyMZSVIAVZVRKWJF-UHFFFAOYSA-N
XLogP8.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.54
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-hexoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene with MolForge

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Related Compounds

9,10-dioctoxyanthracene
CID 21304201
anthracene;dibenzothiophene;nonadecane
CID 87963246
2,16-didodecyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene
CID 140768442
1-nonoxyanthracene
CID 86193569
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
7-hexoxy-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901513
7-decoxy-17-methyl-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 140901505
2,3-dimethyl-1,4-di(nonoxy)naphthalene
CID 153323309
1,4-diheptoxy-2,3-dimethylnaphthalene
CID 153323338
2,3-dimethyl-9,10-di(nonoxy)anthracene
CID 175900449
7,17-dimethyl-2,12-dioctoxy-6,16-dithiapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1(13),2,4,7,9,11,14,17,19-nonaene
CID 58568463
9-(9-chlorononoxy)anthracene
CID 21280847

Frequently Asked Questions

What is the IUPAC name of 3-hexoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The IUPAC name of 3-hexoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (CID 140901514) is 3-hexoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.
What is the SMILES notation for 3-hexoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The canonical SMILES for 3-hexoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is CCCCCCOc1c2ccccc2cc2sc3cc4ccccc4cc3c12.
What is the InChIKey of 3-hexoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The InChIKey is MZSVIAVZVRKWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24OS/c1-2-3-4-9-14-27-26-21-13-8-7-12-20(21)17-24-25(26)22-15-18-10-5-6-11-19(18)16-23(22)28-24/h5-8,10-13,15-17H,2-4,9,14H2,1H3.
What are the key properties of 3-hexoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
3-hexoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene has a molecular weight of 384.54 g/mol, XLogP of 8.32, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexoxy-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is sourced from PubChem (CID 140901514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).