13',13'-dimethyl-3,5-bis(3-methylpentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosane]

C47H80 — CID 168816965

IUPAC13',13'-dimethyl-3,5-bis(3-methylpentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosane]
SMILESCCC(C)(CC)C1CC(C(C)(CC)CC)CC2(C1)C1CCC3CCCCC3C1C1C3C4C5CCCCC5CCC4C(C)(C)C3CCC12
InChIInChI=1S/C47H80/c1-9-45(7,10-2)32-27-33(46(8,11-3)12-4)29-47(28-32)38-24-22-31-18-14-16-20-35(31)41(38)43-39(47)26-25-37-42(43)40-34-19-15-13-17-30(34)21-23-36(40)44(37,5)6/h30-43H,9-29H2,1-8H3
InChIKeyAVOLWUXFKJUZSA-UHFFFAOYSA-N
MW645.16 g/mol
LogP14.02
Rot. Bonds6

About 13',13'-dimethyl-3,5-bis(3-methylpentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosane]

13',13'-dimethyl-3,5-bis(3-methylpentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosane] (PubChem CID 168816965) has the molecular formula C47H80 and a molecular weight of 645.16 g/mol. Its IUPAC name is 13',13'-dimethyl-3,5-bis(3-methylpentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosane].

Molecular Properties

Compound Name13',13'-dimethyl-3,5-bis(3-methylpentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosane]
PubChem CID168816965
Molecular FormulaC47H80
Molecular Weight645.16 g/mol
Exact Mass644.63
IUPAC Name13',13'-dimethyl-3,5-bis(3-methylpentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosane]
SMILESCCC(C)(CC)C1CC(C(C)(CC)CC)CC2(C1)C1CCC3CCCCC3C1C1C3C4C5CCCCC5CCC4C(C)(C)C3CCC12
InChIInChI=1S/C47H80/c1-9-45(7,10-2)32-27-33(46(8,11-3)12-4)29-47(28-32)38-24-22-31-18-14-16-20-35(31)41(38)43-39(47)26-25-37-42(43)40-34-19-15-13-17-30(34)21-23-36(40)44(37,5)6/h30-43H,9-29H2,1-8H3
InChIKeyAVOLWUXFKJUZSA-UHFFFAOYSA-N
XLogP14.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.16
LogP ≤ 514.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 13',13'-dimethyl-3,5-bis(3-methylpentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosane] with MolForge

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Related Compounds

22'-tert-butyl-3,5-bis(3-methylpentan-3-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.05,10.019,28.020,25]octacosane]
CID 168817062
15',18',18'-trimethyl-3,5-bis(3-methylpentan-3-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosane]
CID 168816899
3,5-bis(3-methylpentan-3-yl)-20'-propan-2-ylspiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.05,10.018,27.021,26]octacosane]
CID 168816571
3,5,14',14'-tetramethylspiro[cyclohexane-1,9'-hexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosane]
CID 168816364
11'-(2,2-dimethylpropyl)-3,5-di(pentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.021,26]octacosane]
CID 168816850
8'-(2,2-dimethylpropyl)-4-methyl-3,5-di(pentan-3-yl)spiro[cyclohexane-1,13'-heptacyclo[15.11.0.02,14.03,12.04,9.018,27.021,26]octacosane]
CID 168816781
3-methylpentan-3-ylcycloundecane
CID 123467319
(9aR)-9-cyclohexyl-10,10-dimethyl-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-anthracene
CID 140752694
1,1-dimethyl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthren-2-ol
CID 118905117
14,14-dimethylheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane
CID 123435444
tetracyclo[9.2.1.02,10.03,8]tetradecane
CID 6850833
(5R,8R,9R,10S,13R,14S,17R)-17-ethenyl-13-ethyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene
CID 173330052

Frequently Asked Questions

What is the IUPAC name of 13',13'-dimethyl-3,5-bis(3-methylpentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosane]?
The IUPAC name of 13',13'-dimethyl-3,5-bis(3-methylpentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosane] (CID 168816965) is 13',13'-dimethyl-3,5-bis(3-methylpentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosane].
What is the SMILES notation for 13',13'-dimethyl-3,5-bis(3-methylpentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosane]?
The canonical SMILES for 13',13'-dimethyl-3,5-bis(3-methylpentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosane] is CCC(C)(CC)C1CC(C(C)(CC)CC)CC2(C1)C1CCC3CCCCC3C1C1C3C4C5CCCCC5CCC4C(C)(C)C3CCC12.
What is the InChIKey of 13',13'-dimethyl-3,5-bis(3-methylpentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosane]?
The InChIKey is AVOLWUXFKJUZSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H80/c1-9-45(7,10-2)32-27-33(46(8,11-3)12-4)29-47(28-32)38-24-22-31-18-14-16-20-35(31)41(38)43-39(47)26-25-37-42(43)40-34-19-15-13-17-30(34)21-23-36(40)44(37,5)6/h30-43H,9-29H2,1-8H3.
What are the key properties of 13',13'-dimethyl-3,5-bis(3-methylpentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosane]?
13',13'-dimethyl-3,5-bis(3-methylpentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosane] has a molecular weight of 645.16 g/mol, XLogP of 14.02, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13',13'-dimethyl-3,5-bis(3-methylpentan-3-yl)spiro[cyclohexane-1,18'-heptacyclo[15.11.0.02,14.03,12.04,9.019,28.022,27]octacosane] is sourced from PubChem (CID 168816965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).