methyl (1S,4S,5S,9S)-9-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylate

C16H26O3 — CID 24854350

IUPACmethyl (1S,4S,5S,9S)-9-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](C(C)C)[C@@]12CC=C(C)[C@@H](O)C2
InChIInChI=1S/C16H26O3/c1-10(2)12-5-6-13(15(18)19-4)16(12)8-7-11(3)14(17)9-16/h7,10,12-14,17H,5-6,8-9H2,1-4H3/t12-,13+,14-,16-/m0/s1
InChIKeyUOWPRQGHXKLWDQ-FQLMCAECSA-N
MW266.38 g/mol
LogP2.93
Rot. Bonds2

About methyl (1S,4S,5S,9S)-9-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylate

methyl (1S,4S,5S,9S)-9-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylate (PubChem CID 24854350) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is methyl (1S,4S,5S,9S)-9-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,5S,9S)-9-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylate
PubChem CID24854350
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Namemethyl (1S,4S,5S,9S)-9-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](C(C)C)[C@@]12CC=C(C)[C@@H](O)C2
InChIInChI=1S/C16H26O3/c1-10(2)12-5-6-13(15(18)19-4)16(12)8-7-11(3)14(17)9-16/h7,10,12-14,17H,5-6,8-9H2,1-4H3/t12-,13+,14-,16-/m0/s1
InChIKeyUOWPRQGHXKLWDQ-FQLMCAECSA-N
XLogP2.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,5S,9S)-9-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylate?
The IUPAC name of methyl (1S,4S,5S,9S)-9-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylate (CID 24854350) is methyl (1S,4S,5S,9S)-9-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylate.
What is the SMILES notation for methyl (1S,4S,5S,9S)-9-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylate?
The canonical SMILES for methyl (1S,4S,5S,9S)-9-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylate is COC(=O)[C@H]1CC[C@@H](C(C)C)[C@@]12CC=C(C)[C@@H](O)C2.
What is the InChIKey of methyl (1S,4S,5S,9S)-9-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylate?
The InChIKey is UOWPRQGHXKLWDQ-FQLMCAECSA-N. The full InChI is InChI=1S/C16H26O3/c1-10(2)12-5-6-13(15(18)19-4)16(12)8-7-11(3)14(17)9-16/h7,10,12-14,17H,5-6,8-9H2,1-4H3/t12-,13+,14-,16-/m0/s1.
What are the key properties of methyl (1S,4S,5S,9S)-9-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylate?
methyl (1S,4S,5S,9S)-9-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylate has a molecular weight of 266.38 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,5S,9S)-9-hydroxy-8-methyl-1-propan-2-ylspiro[4.5]dec-7-ene-4-carboxylate is sourced from PubChem (CID 24854350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).