tert-butyl (5S)-1-hydroxy-2,2-dimethyl-1,3,4,5,6,7-hexahydroindene-5-carboxylate

C16H26O3 — CID 101213244

IUPACtert-butyl (5S)-1-hydroxy-2,2-dimethyl-1,3,4,5,6,7-hexahydroindene-5-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCC2=C(C1)CC(C)(C)C2O
InChIInChI=1S/C16H26O3/c1-15(2,3)19-14(18)10-6-7-12-11(8-10)9-16(4,5)13(12)17/h10,13,17H,6-9H2,1-5H3/t10-,13?/m0/s1
InChIKeyMTOCKZSCVJKUAM-NKUHCKNESA-N
MW266.38 g/mol
LogP3.22
Rot. Bonds1

About tert-butyl (5S)-1-hydroxy-2,2-dimethyl-1,3,4,5,6,7-hexahydroindene-5-carboxylate

tert-butyl (5S)-1-hydroxy-2,2-dimethyl-1,3,4,5,6,7-hexahydroindene-5-carboxylate (PubChem CID 101213244) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is tert-butyl (5S)-1-hydroxy-2,2-dimethyl-1,3,4,5,6,7-hexahydroindene-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-1-hydroxy-2,2-dimethyl-1,3,4,5,6,7-hexahydroindene-5-carboxylate
PubChem CID101213244
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nametert-butyl (5S)-1-hydroxy-2,2-dimethyl-1,3,4,5,6,7-hexahydroindene-5-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCC2=C(C1)CC(C)(C)C2O
InChIInChI=1S/C16H26O3/c1-15(2,3)19-14(18)10-6-7-12-11(8-10)9-16(4,5)13(12)17/h10,13,17H,6-9H2,1-5H3/t10-,13?/m0/s1
InChIKeyMTOCKZSCVJKUAM-NKUHCKNESA-N
XLogP3.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(4S)-4-[(3S,3aS,4S,7aR)-4-hydroxy-3,6-dimethyl-2-oxo-3a,4,7,7a-tetrahydro-3H-1-benzofuran-5-yl]pentyl] acetate
CID 164620110
Isopolisin B
CID 139590454
Ethyl 3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylate
CID 14370540
Ethyl 8-hydroxy-7-methylspiro[4.5]dec-6-ene-6-carboxylate
CID 68725948
methyl (3R,6S,8R,10S)-3-hydroxy-2,6,10-trimethyltricyclo[6.3.0.03,6]undec-1-ene-10-carboxylate
CID 13943388
4-[(1R,6S)-6-hydroxy-2,2-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-1-yl]butanoic acid
CID 14736677
4-[(1S,6R)-6-hydroxy-2,2-dimethyl-3,4,5,6-tetrahydro-1H-pentalen-1-yl]butanoic acid
CID 134893070
methyl 4-[(1R,5S)-5-hydroxy-4-methylcyclohex-3-en-1-yl]-4-methylpentanoate
CID 101548413
(3aS,7aS)-6-(2-hydroxypropan-2-yl)-3a-methyl-3,4,5,7a-tetrahydro-1-benzofuran-2-one
CID 102584461
methyl 2-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-5-carboxylate
CID 130128551
methyl (3S,6S,8R,10S)-3-hydroxy-2,6,10-trimethyltricyclo[6.3.0.03,6]undec-1-ene-10-carboxylate
CID 59672160
2-[(1R,2S,4R)-1,4-dihydroxy-7,7-dimethyl-1,2,3,4,5,6-hexahydroinden-2-yl]acetic acid
CID 68138792

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-1-hydroxy-2,2-dimethyl-1,3,4,5,6,7-hexahydroindene-5-carboxylate?
The IUPAC name of tert-butyl (5S)-1-hydroxy-2,2-dimethyl-1,3,4,5,6,7-hexahydroindene-5-carboxylate (CID 101213244) is tert-butyl (5S)-1-hydroxy-2,2-dimethyl-1,3,4,5,6,7-hexahydroindene-5-carboxylate.
What is the SMILES notation for tert-butyl (5S)-1-hydroxy-2,2-dimethyl-1,3,4,5,6,7-hexahydroindene-5-carboxylate?
The canonical SMILES for tert-butyl (5S)-1-hydroxy-2,2-dimethyl-1,3,4,5,6,7-hexahydroindene-5-carboxylate is CC(C)(C)OC(=O)[C@H]1CCC2=C(C1)CC(C)(C)C2O.
What is the InChIKey of tert-butyl (5S)-1-hydroxy-2,2-dimethyl-1,3,4,5,6,7-hexahydroindene-5-carboxylate?
The InChIKey is MTOCKZSCVJKUAM-NKUHCKNESA-N. The full InChI is InChI=1S/C16H26O3/c1-15(2,3)19-14(18)10-6-7-12-11(8-10)9-16(4,5)13(12)17/h10,13,17H,6-9H2,1-5H3/t10-,13?/m0/s1.
What are the key properties of tert-butyl (5S)-1-hydroxy-2,2-dimethyl-1,3,4,5,6,7-hexahydroindene-5-carboxylate?
tert-butyl (5S)-1-hydroxy-2,2-dimethyl-1,3,4,5,6,7-hexahydroindene-5-carboxylate has a molecular weight of 266.38 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-1-hydroxy-2,2-dimethyl-1,3,4,5,6,7-hexahydroindene-5-carboxylate is sourced from PubChem (CID 101213244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).