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

C27H26OS — CID 140901513

IUPAC7-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
SMILESCCCCCCOc1ccc2cc3c(cc2c1)sc1cc2cc(C)ccc2cc13
InChIInChI=1S/C27H26OS/c1-3-4-5-6-11-28-23-10-9-20-15-25-24-14-19-8-7-18(2)12-21(19)16-26(24)29-27(25)17-22(20)13-23/h7-10,12-17H,3-6,11H2,1-2H3
InChIKeyOOXLHYSZUWCQNH-UHFFFAOYSA-N
MW398.57 g/mol
LogP8.63
Rot. Bonds6

About 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

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 (PubChem CID 140901513) has the molecular formula C27H26OS and a molecular weight of 398.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID140901513
Molecular FormulaC27H26OS
Molecular Weight398.57 g/mol
Exact Mass398.17
IUPAC Name7-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
SMILESCCCCCCOc1ccc2cc3c(cc2c1)sc1cc2cc(C)ccc2cc13
InChIInChI=1S/C27H26OS/c1-3-4-5-6-11-28-23-10-9-20-15-25-24-14-19-8-7-18(2)12-21(19)16-26(24)29-27(25)17-22(20)13-23/h7-10,12-17H,3-6,11H2,1-2H3
InChIKeyOOXLHYSZUWCQNH-UHFFFAOYSA-N
XLogP8.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.57
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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7-methyl-2-octoxy-[1]benzothiolo[3,2-b][1]benzothiole
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2,8-dipentoxydibenzothiophene
CID 141427401
9,23-bis(5-pentoxypentyl)-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene
CID 126749238
2-(9-bromononoxy)-6-methylnaphthalene
CID 118670324
2,6-bis(6-hexoxynaphthalen-2-yl)anthracene
CID 102033937
1,4-bis(4-decoxyphenyl)-2,5-dimethylbenzene;2,6-dimethylnaphthalene;ethane
CID 160801660
17-[2-(5-hexylthiophen-2-yl)ethynyl]-6-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 140901555
2-decoxy-6-(4-pentoxyphenyl)naphthalene
CID 22676996
9,10-diheptoxy-2,6-dimethylanthracene
CID 123170872
1-methyl-3-pentadecoxybenzene
CID 154641822

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCOc1ccc2cc3c(cc2c1)sc1cc2cc(C)ccc2cc13.
What is the InChIKey of 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?
The InChIKey is OOXLHYSZUWCQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26OS/c1-3-4-5-6-11-28-23-10-9-20-15-25-24-14-19-8-7-18(2)12-21(19)16-26(24)29-27(25)17-22(20)13-23/h7-10,12-17H,3-6,11H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 398.57 g/mol, XLogP of 8.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140901513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).