spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,1'-cyclohexane]

C26H22O — CID 86254199

IUPACspiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,1'-cyclohexane]
SMILESc1ccc2c3c(ccc2c1)OC1(CCCCC1)c1ccc2ccccc2c1-3
InChIInChI=1S/C26H22O/c1-6-16-26(17-7-1)22-14-12-18-8-2-4-10-20(18)24(22)25-21-11-5-3-9-19(21)13-15-23(25)27-26/h2-5,8-15H,1,6-7,16-17H2
InChIKeyWPDCEEOYJHTMMF-UHFFFAOYSA-N
MW350.46 g/mol
LogP7.21
Rot. Bonds

About spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,1'-cyclohexane]

spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,1'-cyclohexane] (PubChem CID 86254199) has the molecular formula C26H22O and a molecular weight of 350.46 g/mol. Its IUPAC name is spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,1'-cyclohexane].

Molecular Properties

Compound Namespiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,1'-cyclohexane]
PubChem CID86254199
Molecular FormulaC26H22O
Molecular Weight350.46 g/mol
Exact Mass350.17
IUPAC Namespiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,1'-cyclohexane]
SMILESc1ccc2c3c(ccc2c1)OC1(CCCCC1)c1ccc2ccccc2c1-3
InChIInChI=1S/C26H22O/c1-6-16-26(17-7-1)22-14-12-18-8-2-4-10-20(18)24(22)25-21-11-5-3-9-19(21)13-15-23(25)27-26/h2-5,8-15H,1,6-7,16-17H2
InChIKeyWPDCEEOYJHTMMF-UHFFFAOYSA-N
XLogP7.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.46
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,1'-cyclohexane] with MolForge

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Related Compounds

spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,9'-fluorene]
CID 16719393
12,15,18,21,42,45,48,51-octaoxanonacyclo[50.8.0.02,11.03,8.022,31.025,30.032,41.033,38.055,60]hexaconta-1(52),2(11),3,5,7,9,22(31),23,25,27,29,32(41),33,35,37,39,53,55,57,59-icosaene
CID 101060260
3,3-dimethylbenzo[f][1,3]benzodioxin-1-one
CID 142590580
spiro[benzo[c]fluorene-7,1'-cyclopentane]
CID 59806731
13-methyl-12,14-dioxa-13-gallapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 134906119
14,14-dimethyl-12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaene
CID 59790961
spiro[2H-benzo[f]chromene-3,4'-piperidine]-1-one
CID 16643166
12,12,14,14-tetramethyl-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 11792273
hydron;13,13'-spirobi[12,14-dioxa-13-boranuidapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene]
CID 134904349
12,12-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethene
CID 91481070
12,16-dioxapentacyclo[15.8.0.02,11.03,8.020,25]pentacosa-1(17),2(11),3,5,7,9,18,20,22,24-decaen-14-amine
CID 139362841
13,13-ditert-butyl-12,14-dioxa-13-silapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 86213074

Frequently Asked Questions

What is the IUPAC name of spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,1'-cyclohexane]?
The IUPAC name of spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,1'-cyclohexane] (CID 86254199) is spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,1'-cyclohexane].
What is the SMILES notation for spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,1'-cyclohexane]?
The canonical SMILES for spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,1'-cyclohexane] is c1ccc2c3c(ccc2c1)OC1(CCCCC1)c1ccc2ccccc2c1-3.
What is the InChIKey of spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,1'-cyclohexane]?
The InChIKey is WPDCEEOYJHTMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O/c1-6-16-26(17-7-1)22-14-12-18-8-2-4-10-20(18)24(22)25-21-11-5-3-9-19(21)13-15-23(25)27-26/h2-5,8-15H,1,6-7,16-17H2.
What are the key properties of spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,1'-cyclohexane]?
spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,1'-cyclohexane] has a molecular weight of 350.46 g/mol, XLogP of 7.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[12-oxapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaene-13,1'-cyclohexane] is sourced from PubChem (CID 86254199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).