methyl (2S,3S,7S)-2-[4-(2-methylpropyl)phenoxy]spiro[2.5]octane-7-carboxylate

C20H28O3 — CID 143472813

IUPACmethyl (2S,3S,7S)-2-[4-(2-methylpropyl)phenoxy]spiro[2.5]octane-7-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@]2(C1)C[C@@H]2Oc1ccc(CC(C)C)cc1
InChIInChI=1S/C20H28O3/c1-14(2)11-15-6-8-17(9-7-15)23-18-13-20(18)10-4-5-16(12-20)19(21)22-3/h6-9,14,16,18H,4-5,10-13H2,1-3H3/t16-,18-,20-/m0/s1
InChIKeyQXWYAAZTWONHSA-QRFRQXIXSA-N
MW316.44 g/mol
LogP4.39
Rot. Bonds5

About methyl (2S,3S,7S)-2-[4-(2-methylpropyl)phenoxy]spiro[2.5]octane-7-carboxylate

methyl (2S,3S,7S)-2-[4-(2-methylpropyl)phenoxy]spiro[2.5]octane-7-carboxylate (PubChem CID 143472813) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is methyl (2S,3S,7S)-2-[4-(2-methylpropyl)phenoxy]spiro[2.5]octane-7-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,7S)-2-[4-(2-methylpropyl)phenoxy]spiro[2.5]octane-7-carboxylate
PubChem CID143472813
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Namemethyl (2S,3S,7S)-2-[4-(2-methylpropyl)phenoxy]spiro[2.5]octane-7-carboxylate
SMILESCOC(=O)[C@H]1CCC[C@]2(C1)C[C@@H]2Oc1ccc(CC(C)C)cc1
InChIInChI=1S/C20H28O3/c1-14(2)11-15-6-8-17(9-7-15)23-18-13-20(18)10-4-5-16(12-20)19(21)22-3/h6-9,14,16,18H,4-5,10-13H2,1-3H3/t16-,18-,20-/m0/s1
InChIKeyQXWYAAZTWONHSA-QRFRQXIXSA-N
XLogP4.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,7S)-2-[4-(2-methylpropyl)phenoxy]spiro[2.5]octane-7-carboxylate?
The IUPAC name of methyl (2S,3S,7S)-2-[4-(2-methylpropyl)phenoxy]spiro[2.5]octane-7-carboxylate (CID 143472813) is methyl (2S,3S,7S)-2-[4-(2-methylpropyl)phenoxy]spiro[2.5]octane-7-carboxylate.
What is the SMILES notation for methyl (2S,3S,7S)-2-[4-(2-methylpropyl)phenoxy]spiro[2.5]octane-7-carboxylate?
The canonical SMILES for methyl (2S,3S,7S)-2-[4-(2-methylpropyl)phenoxy]spiro[2.5]octane-7-carboxylate is COC(=O)[C@H]1CCC[C@]2(C1)C[C@@H]2Oc1ccc(CC(C)C)cc1.
What is the InChIKey of methyl (2S,3S,7S)-2-[4-(2-methylpropyl)phenoxy]spiro[2.5]octane-7-carboxylate?
The InChIKey is QXWYAAZTWONHSA-QRFRQXIXSA-N. The full InChI is InChI=1S/C20H28O3/c1-14(2)11-15-6-8-17(9-7-15)23-18-13-20(18)10-4-5-16(12-20)19(21)22-3/h6-9,14,16,18H,4-5,10-13H2,1-3H3/t16-,18-,20-/m0/s1.
What are the key properties of methyl (2S,3S,7S)-2-[4-(2-methylpropyl)phenoxy]spiro[2.5]octane-7-carboxylate?
methyl (2S,3S,7S)-2-[4-(2-methylpropyl)phenoxy]spiro[2.5]octane-7-carboxylate has a molecular weight of 316.44 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,7S)-2-[4-(2-methylpropyl)phenoxy]spiro[2.5]octane-7-carboxylate is sourced from PubChem (CID 143472813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).