methyl 9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]decane-8-carboxylate

C21H38O4 — CID 170453562

IUPACmethyl 9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]decane-8-carboxylate
SMILESCOC(=O)C1CCC2(CC1O)C(C)CCC2C(C)CCCC(C)CO
InChIInChI=1S/C21H38O4/c1-14(13-22)6-5-7-15(2)18-9-8-16(3)21(18)11-10-17(19(23)12-21)20(24)25-4/h14-19,22-23H,5-13H2,1-4H3
InChIKeyCXFRCDNOIZMJRP-UHFFFAOYSA-N
MW354.53 g/mol
LogP3.79
Rot. Bonds7

About methyl 9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]decane-8-carboxylate

methyl 9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]decane-8-carboxylate (PubChem CID 170453562) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is methyl 9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namemethyl 9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]decane-8-carboxylate
PubChem CID170453562
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Namemethyl 9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]decane-8-carboxylate
SMILESCOC(=O)C1CCC2(CC1O)C(C)CCC2C(C)CCCC(C)CO
InChIInChI=1S/C21H38O4/c1-14(13-22)6-5-7-15(2)18-9-8-16(3)21(18)11-10-17(19(23)12-21)20(24)25-4/h14-19,22-23H,5-13H2,1-4H3
InChIKeyCXFRCDNOIZMJRP-UHFFFAOYSA-N
XLogP3.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.53
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]decane-8-carboxylate?
The IUPAC name of methyl 9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]decane-8-carboxylate (CID 170453562) is methyl 9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for methyl 9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]decane-8-carboxylate?
The canonical SMILES for methyl 9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]decane-8-carboxylate is COC(=O)C1CCC2(CC1O)C(C)CCC2C(C)CCCC(C)CO.
What is the InChIKey of methyl 9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]decane-8-carboxylate?
The InChIKey is CXFRCDNOIZMJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4/c1-14(13-22)6-5-7-15(2)18-9-8-16(3)21(18)11-10-17(19(23)12-21)20(24)25-4/h14-19,22-23H,5-13H2,1-4H3.
What are the key properties of methyl 9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]decane-8-carboxylate?
methyl 9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]decane-8-carboxylate has a molecular weight of 354.53 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-hydroxy-4-(7-hydroxy-6-methylheptan-2-yl)-1-methylspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 170453562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).