3-(10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)cyclohexan-1-ol;hypobromous acid

C26H45BrO2 — CID 142004592

IUPAC3-(10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)cyclohexan-1-ol;hypobromous acid
SMILESOBr.OC1CCCC(C2C3CCCCC3C(C3CCCCC3)C3CCCCC32)C1
InChIInChI=1S/C26H44O.BrHO/c27-20-12-8-11-19(17-20)26-23-15-6-4-13-21(23)25(18-9-2-1-3-10-18)22-14-5-7-16-24(22)26;1-2/h18-27H,1-17H2;2H
InChIKeyPMPZVPPKWCBMRP-UHFFFAOYSA-N
MW469.55 g/mol
LogP7.27
Rot. Bonds2

About 3-(10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)cyclohexan-1-ol;hypobromous acid

3-(10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)cyclohexan-1-ol;hypobromous acid (PubChem CID 142004592) has the molecular formula C26H45BrO2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 3-(10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)cyclohexan-1-ol;hypobromous acid.

Molecular Properties

Compound Name3-(10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)cyclohexan-1-ol;hypobromous acid
PubChem CID142004592
Molecular FormulaC26H45BrO2
Molecular Weight469.55 g/mol
Exact Mass468.26
IUPAC Name3-(10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)cyclohexan-1-ol;hypobromous acid
SMILESOBr.OC1CCCC(C2C3CCCCC3C(C3CCCCC3)C3CCCCC32)C1
InChIInChI=1S/C26H44O.BrHO/c27-20-12-8-11-19(17-20)26-23-15-6-4-13-21(23)25(18-9-2-1-3-10-18)22-14-5-7-16-24(22)26;1-2/h18-27H,1-17H2;2H
InChIKeyPMPZVPPKWCBMRP-UHFFFAOYSA-N
XLogP7.27
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)cyclohexan-1-ol;hypobromous acid with MolForge

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Related Compounds

3-(3-hydroxycyclohexyl)cycloheptan-1-ol
CID 129132382
4-[4-(10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)cyclohexyl]cyclohexan-1-ol
CID 143426222
trans-(1R,3R)-3-cyclopentylcyclohexan-1-ol
CID 66963449
2-(3-hydroxycyclohexyl)cyclohexan-1-ol
CID 139824914
9-bromo-10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 90966230
cis-(1S,3R)-cyclooctane-1,3-diol
CID 59075450
3-cyclohexylcyclopentan-1-ol
CID 64515309
heptacyclo[15.7.1.14,8.02,16.03,13.021,25.012,26]hexacosane
CID 91488372
9-[4-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)cyclohexyl]-10-[6-(1,2,3,4,4a,4b,5,6,7,8,8a,8b-dodecahydrobiphenylen-1-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracene
CID 144809758
(8S,9R,10S,13S,14R)-2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 57368410
cis-(1R,3S)-cyclohexane-1,3-diol
CID 6432741
trans-(1R,3R)-cyclohexane-1,3-diol
CID 6950744

Frequently Asked Questions

What is the IUPAC name of 3-(10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)cyclohexan-1-ol;hypobromous acid?
The IUPAC name of 3-(10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)cyclohexan-1-ol;hypobromous acid (CID 142004592) is 3-(10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)cyclohexan-1-ol;hypobromous acid.
What is the SMILES notation for 3-(10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)cyclohexan-1-ol;hypobromous acid?
The canonical SMILES for 3-(10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)cyclohexan-1-ol;hypobromous acid is OBr.OC1CCCC(C2C3CCCCC3C(C3CCCCC3)C3CCCCC32)C1.
What is the InChIKey of 3-(10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)cyclohexan-1-ol;hypobromous acid?
The InChIKey is PMPZVPPKWCBMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44O.BrHO/c27-20-12-8-11-19(17-20)26-23-15-6-4-13-21(23)25(18-9-2-1-3-10-18)22-14-5-7-16-24(22)26;1-2/h18-27H,1-17H2;2H.
What are the key properties of 3-(10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)cyclohexan-1-ol;hypobromous acid?
3-(10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)cyclohexan-1-ol;hypobromous acid has a molecular weight of 469.55 g/mol, XLogP of 7.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-9-yl)cyclohexan-1-ol;hypobromous acid is sourced from PubChem (CID 142004592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).