CID 98046413

C36H52O8 — CID 98046413

IUPAC—
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)O[C@@H]1[C@H](OCc2ccccc2)[C@@H]2OC3(CCCCC3)O[C@H]2[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C36H52O8/c1-23(2)26-16-15-24(3)21-27(26)39-34(37)40-29-28(38-22-25-13-7-4-8-14-25)30-32(43-35(41-30)17-9-5-10-18-35)33-31(29)42-36(44-33)19-11-6-12-20-36/h4,7-8,13-14,23-24,26-33H,5-6,9-12,15-22H2,1-3H3/t24-,26+,27+,28+,29-,30+,31-,32-,33-/m1/s1
InChIKeyRZMWOEQMIHWVHU-PLRGGBDKSA-N
MW612.80 g/mol
LogP7.46
Rot. Bonds6

About CID 98046413

CID 98046413 (PubChem CID 98046413) has the molecular formula C36H52O8 and a molecular weight of 612.80 g/mol.

Molecular Properties

Compound NameCID 98046413
PubChem CID98046413
Molecular FormulaC36H52O8
Molecular Weight612.80 g/mol
Exact Mass612.37
IUPAC Name—
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)O[C@@H]1[C@H](OCc2ccccc2)[C@@H]2OC3(CCCCC3)O[C@H]2[C@@H]2OC3(CCCCC3)O[C@H]12
InChIInChI=1S/C36H52O8/c1-23(2)26-16-15-24(3)21-27(26)39-34(37)40-29-28(38-22-25-13-7-4-8-14-25)30-32(43-35(41-30)17-9-5-10-18-35)33-31(29)42-36(44-33)19-11-6-12-20-36/h4,7-8,13-14,23-24,26-33H,5-6,9-12,15-22H2,1-3H3/t24-,26+,27+,28+,29-,30+,31-,32-,33-/m1/s1
InChIKeyRZMWOEQMIHWVHU-PLRGGBDKSA-N
XLogP7.46
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.80
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

CID 100948398
CID 100948398
6',12'-Bis(benzyloxy)-dispiro(cyclohexane-1,3'-{2',4',8',10'-tetraoxatricyclo[7.4.3.0.0~7,11~]dodecane}-9',1''-cyclohexane)
CID 5051546
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
(3aR,6S,6aS)-6-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-2,1'-cyclohexane]-4-one
CID 10904303
bis(5-methyl-2-propan-2-ylcyclohexyl) 3,3-bis(phenylmethoxy)cyclobutane-1,2-dicarboxylate
CID 139845096
(1S)-2-[(6S,7aR)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-1-[(1R,7S)-3,3,7-trimethyl-2-oxaspiro[3.3]heptan-1-yl]ethanamine
CID 163497532
(3aS,4R,5S,6S,7R,7aR)-4-phenylmethoxy-5,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]
CID 11070711
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 12641355
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] N-anilinocarbamate
CID 154685218
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
3-[(5-methyl-2-propan-2-ylcyclohexyl)oxymethyl]benzoic acid
CID 43099520

Frequently Asked Questions

What is the IUPAC name of CID 98046413?
The IUPAC name of CID 98046413 (CID 98046413) is not available.
What is the SMILES notation for CID 98046413?
The canonical SMILES for CID 98046413 is CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)O[C@@H]1[C@H](OCc2ccccc2)[C@@H]2OC3(CCCCC3)O[C@H]2[C@@H]2OC3(CCCCC3)O[C@H]12.
What is the InChIKey of CID 98046413?
The InChIKey is RZMWOEQMIHWVHU-PLRGGBDKSA-N. The full InChI is InChI=1S/C36H52O8/c1-23(2)26-16-15-24(3)21-27(26)39-34(37)40-29-28(38-22-25-13-7-4-8-14-25)30-32(43-35(41-30)17-9-5-10-18-35)33-31(29)42-36(44-33)19-11-6-12-20-36/h4,7-8,13-14,23-24,26-33H,5-6,9-12,15-22H2,1-3H3/t24-,26+,27+,28+,29-,30+,31-,32-,33-/m1/s1.
What are the key properties of CID 98046413?
CID 98046413 has a molecular weight of 612.80 g/mol, XLogP of 7.46, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 98046413 is sourced from PubChem (CID 98046413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).