trans-(2S,3S)-2,3-ditert-butyl-1-methoxycyclopropan-1-ol

C12H24O2 — CID 162399740

IUPACtrans-(2S,3S)-2,3-ditert-butyl-1-methoxycyclopropan-1-ol
SMILESCOC1(O)[C@H](C(C)(C)C)[C@H]1C(C)(C)C
InChIInChI=1S/C12H24O2/c1-10(2,3)8-9(11(4,5)6)12(8,13)14-7/h8-9,13H,1-7H3/t8-,9-/m0/s1
InChIKeyAPKYDVUIOJGTQC-IUCAKERBSA-N
MW200.32 g/mol
LogP2.66
Rot. Bonds1

About trans-(2S,3S)-2,3-ditert-butyl-1-methoxycyclopropan-1-ol

trans-(2S,3S)-2,3-ditert-butyl-1-methoxycyclopropan-1-ol (PubChem CID 162399740) has the molecular formula C12H24O2 and a molecular weight of 200.32 g/mol. Its IUPAC name is trans-(2S,3S)-2,3-ditert-butyl-1-methoxycyclopropan-1-ol.

Molecular Properties

Compound Nametrans-(2S,3S)-2,3-ditert-butyl-1-methoxycyclopropan-1-ol
PubChem CID162399740
Molecular FormulaC12H24O2
Molecular Weight200.32 g/mol
Exact Mass200.18
IUPAC Nametrans-(2S,3S)-2,3-ditert-butyl-1-methoxycyclopropan-1-ol
SMILESCOC1(O)[C@H](C(C)(C)C)[C@H]1C(C)(C)C
InChIInChI=1S/C12H24O2/c1-10(2,3)8-9(11(4,5)6)12(8,13)14-7/h8-9,13H,1-7H3/t8-,9-/m0/s1
InChIKeyAPKYDVUIOJGTQC-IUCAKERBSA-N
XLogP2.66
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-Methoxy-1-methylspiro[2.5]octan-2-ol
CID 13086994
trans-(2R,3R)-2,3-ditert-butylcyclopropane-1,1-diol
CID 135060296
Cyclobutyl-cyclopropyl-methoxymethanol
CID 57209376
2,3-Di(propan-2-yl)cyclopropane-1,1-diol
CID 59027067
6,7,7-Trimethyloctane-4,4-diol
CID 88317947
3-Butyl-2-tert-butylcyclopropane-1,1-diol
CID 141086878
1-Methoxy-2,3-di(propan-2-yl)cyclopropan-1-ol
CID 15701349
1-(2,3,3-Trimethylbutyl)cyclopropan-1-ol
CID 63834224
1-Tert-butyl-2-ethylcyclopropan-1-ol
CID 79332333
trans-(1R,2S)-1-tert-butyl-2-propan-2-ylcyclopropan-1-ol
CID 101836825
2-Tert-butyl-3-methyl-1-propan-2-ylcyclopropan-1-ol
CID 121223093
1-Cyclopropyl-2,3,3-trimethylbutan-2-ol
CID 121603442

Frequently Asked Questions

What is the IUPAC name of trans-(2S,3S)-2,3-ditert-butyl-1-methoxycyclopropan-1-ol?
The IUPAC name of trans-(2S,3S)-2,3-ditert-butyl-1-methoxycyclopropan-1-ol (CID 162399740) is trans-(2S,3S)-2,3-ditert-butyl-1-methoxycyclopropan-1-ol.
What is the SMILES notation for trans-(2S,3S)-2,3-ditert-butyl-1-methoxycyclopropan-1-ol?
The canonical SMILES for trans-(2S,3S)-2,3-ditert-butyl-1-methoxycyclopropan-1-ol is COC1(O)[C@H](C(C)(C)C)[C@H]1C(C)(C)C.
What is the InChIKey of trans-(2S,3S)-2,3-ditert-butyl-1-methoxycyclopropan-1-ol?
The InChIKey is APKYDVUIOJGTQC-IUCAKERBSA-N. The full InChI is InChI=1S/C12H24O2/c1-10(2,3)8-9(11(4,5)6)12(8,13)14-7/h8-9,13H,1-7H3/t8-,9-/m0/s1.
What are the key properties of trans-(2S,3S)-2,3-ditert-butyl-1-methoxycyclopropan-1-ol?
trans-(2S,3S)-2,3-ditert-butyl-1-methoxycyclopropan-1-ol has a molecular weight of 200.32 g/mol, XLogP of 2.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3S)-2,3-ditert-butyl-1-methoxycyclopropan-1-ol is sourced from PubChem (CID 162399740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).