(2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-ol

C11H20O3 — CID 11052645

IUPAC(2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-ol
SMILESC=CC[C@@]1(C)O[C@H](C(C)(C)C)OC1O
InChIInChI=1S/C11H20O3/c1-6-7-11(5)8(12)13-9(14-11)10(2,3)4/h6,8-9,12H,1,7H2,2-5H3/t8?,9-,11-/m1/s1
InChIKeyHEYTXMBUAQLWDY-HOGWDWRMSA-N
MW200.28 g/mol
LogP2.06
Rot. Bonds2

About (2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-ol

(2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-ol (PubChem CID 11052645) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is (2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-ol.

Molecular Properties

Compound Name(2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-ol
PubChem CID11052645
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name(2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-ol
SMILESC=CC[C@@]1(C)O[C@H](C(C)(C)C)OC1O
InChIInChI=1S/C11H20O3/c1-6-7-11(5)8(12)13-9(14-11)10(2,3)4/h6,8-9,12H,1,7H2,2-5H3/t8?,9-,11-/m1/s1
InChIKeyHEYTXMBUAQLWDY-HOGWDWRMSA-N
XLogP2.06
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.06
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

[(4R)-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolan-4-yl]methanol
CID 14190096
1,1-Dimethoxy-2-methylpent-4-en-2-ol
CID 12437638
2-Butoxy-3-prop-2-enyloxolan-3-ol
CID 13545778
(2,2-Dimethyl-4-prop-2-enyl-1,3-dioxolan-4-yl)methanol
CID 14190095
[(4S)-2,2-dimethyl-4-prop-2-enyl-1,3-dioxolan-4-yl]methanol
CID 14190097
1-(1,3-Dioxolan-2-yl)-2-methylpent-4-en-2-ol
CID 19781141
(4-Prop-2-enyl-1,3-dioxolan-4-yl)methanol
CID 70533157
(2R,3S)-2-[[(4R,5R)-2,2-dimethyl-5-propan-2-yl-1,3-dioxolan-4-yl]oxy]pent-4-ene-1,3-diol
CID 89046684
1,2-Dimethoxy-2-methylpent-4-en-1-ol
CID 91009718
(2R)-2-(1-butoxypent-4-enoxy)-2-methylbut-3-en-1-ol
CID 117815816
2-[(2R,4R)-2-methyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
CID 167096726
[(4R,5S)-5-ethyl-2,2-dimethyl-5-prop-2-enyl-1,3-dioxolan-4-yl]methanol
CID 10703203

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-ol?
The IUPAC name of (2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-ol (CID 11052645) is (2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-ol.
What is the SMILES notation for (2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-ol?
The canonical SMILES for (2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-ol is C=CC[C@@]1(C)O[C@H](C(C)(C)C)OC1O.
What is the InChIKey of (2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-ol?
The InChIKey is HEYTXMBUAQLWDY-HOGWDWRMSA-N. The full InChI is InChI=1S/C11H20O3/c1-6-7-11(5)8(12)13-9(14-11)10(2,3)4/h6,8-9,12H,1,7H2,2-5H3/t8?,9-,11-/m1/s1.
What are the key properties of (2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-ol?
(2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-ol has a molecular weight of 200.28 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-tert-butyl-5-methyl-5-prop-2-enyl-1,3-dioxolan-4-ol is sourced from PubChem (CID 11052645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).