[(2S,4R)-1-hydroperoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-phenylmethoxycyclohexyl]methanol

C20H30O6 — CID 139257567

IUPAC[(2S,4R)-1-hydroperoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-phenylmethoxycyclohexyl]methanol
SMILESCC1(CC[C@H]2C[C@H](OCc3ccccc3)CCC2(CO)OO)OCCO1
InChIInChI=1S/C20H30O6/c1-19(24-11-12-25-19)9-7-17-13-18(8-10-20(17,15-21)26-22)23-14-16-5-3-2-4-6-16/h2-6,17-18,21-22H,7-15H2,1H3/t17-,18+,20?/m0/s1
InChIKeyBDNMRNNZLGYACT-IVAAQHKWSA-N
MW366.45 g/mol
LogP3.14
Rot. Bonds8

About [(2S,4R)-1-hydroperoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-phenylmethoxycyclohexyl]methanol

[(2S,4R)-1-hydroperoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-phenylmethoxycyclohexyl]methanol (PubChem CID 139257567) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is [(2S,4R)-1-hydroperoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-phenylmethoxycyclohexyl]methanol.

Molecular Properties

Compound Name[(2S,4R)-1-hydroperoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-phenylmethoxycyclohexyl]methanol
PubChem CID139257567
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name[(2S,4R)-1-hydroperoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-phenylmethoxycyclohexyl]methanol
SMILESCC1(CC[C@H]2C[C@H](OCc3ccccc3)CCC2(CO)OO)OCCO1
InChIInChI=1S/C20H30O6/c1-19(24-11-12-25-19)9-7-17-13-18(8-10-20(17,15-21)26-22)23-14-16-5-3-2-4-6-16/h2-6,17-18,21-22H,7-15H2,1H3/t17-,18+,20?/m0/s1
InChIKeyBDNMRNNZLGYACT-IVAAQHKWSA-N
XLogP3.14
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-hydroperoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-phenylmethoxycyclohexyl]methanol?
The IUPAC name of [(2S,4R)-1-hydroperoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-phenylmethoxycyclohexyl]methanol (CID 139257567) is [(2S,4R)-1-hydroperoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-phenylmethoxycyclohexyl]methanol.
What is the SMILES notation for [(2S,4R)-1-hydroperoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-phenylmethoxycyclohexyl]methanol?
The canonical SMILES for [(2S,4R)-1-hydroperoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-phenylmethoxycyclohexyl]methanol is CC1(CC[C@H]2C[C@H](OCc3ccccc3)CCC2(CO)OO)OCCO1.
What is the InChIKey of [(2S,4R)-1-hydroperoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-phenylmethoxycyclohexyl]methanol?
The InChIKey is BDNMRNNZLGYACT-IVAAQHKWSA-N. The full InChI is InChI=1S/C20H30O6/c1-19(24-11-12-25-19)9-7-17-13-18(8-10-20(17,15-21)26-22)23-14-16-5-3-2-4-6-16/h2-6,17-18,21-22H,7-15H2,1H3/t17-,18+,20?/m0/s1.
What are the key properties of [(2S,4R)-1-hydroperoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-phenylmethoxycyclohexyl]methanol?
[(2S,4R)-1-hydroperoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-phenylmethoxycyclohexyl]methanol has a molecular weight of 366.45 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-hydroperoxy-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-phenylmethoxycyclohexyl]methanol is sourced from PubChem (CID 139257567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).