(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(2-methoxyethoxymethoxy)-2,2,6-trimethylheptan-3-one

C19H36O7 — CID 10690944

IUPAC(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(2-methoxyethoxymethoxy)-2,2,6-trimethylheptan-3-one
SMILESCOCCOCO[C@H]([C@H]1COC(C)(C)O1)C(C)(C)C(=O)CC(O)C(C)C
InChIInChI=1S/C19H36O7/c1-13(2)14(20)10-16(21)18(3,4)17(24-12-23-9-8-22-7)15-11-25-19(5,6)26-15/h13-15,17,20H,8-12H2,1-7H3/t14?,15-,17-/m1/s1
InChIKeyBNVKXXJSWCBRHW-HOSQGPGDSA-N
MW376.49 g/mol
LogP2.15
Rot. Bonds12

About (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(2-methoxyethoxymethoxy)-2,2,6-trimethylheptan-3-one

(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(2-methoxyethoxymethoxy)-2,2,6-trimethylheptan-3-one (PubChem CID 10690944) has the molecular formula C19H36O7 and a molecular weight of 376.49 g/mol. Its IUPAC name is (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(2-methoxyethoxymethoxy)-2,2,6-trimethylheptan-3-one.

Molecular Properties

Compound Name(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(2-methoxyethoxymethoxy)-2,2,6-trimethylheptan-3-one
PubChem CID10690944
Molecular FormulaC19H36O7
Molecular Weight376.49 g/mol
Exact Mass376.25
IUPAC Name(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(2-methoxyethoxymethoxy)-2,2,6-trimethylheptan-3-one
SMILESCOCCOCO[C@H]([C@H]1COC(C)(C)O1)C(C)(C)C(=O)CC(O)C(C)C
InChIInChI=1S/C19H36O7/c1-13(2)14(20)10-16(21)18(3,4)17(24-12-23-9-8-22-7)15-11-25-19(5,6)26-15/h13-15,17,20H,8-12H2,1-7H3/t14?,15-,17-/m1/s1
InChIKeyBNVKXXJSWCBRHW-HOSQGPGDSA-N
XLogP2.15
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(2-methoxyethoxymethoxy)-2,2,6-trimethylheptan-3-one?
The IUPAC name of (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(2-methoxyethoxymethoxy)-2,2,6-trimethylheptan-3-one (CID 10690944) is (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(2-methoxyethoxymethoxy)-2,2,6-trimethylheptan-3-one.
What is the SMILES notation for (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(2-methoxyethoxymethoxy)-2,2,6-trimethylheptan-3-one?
The canonical SMILES for (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(2-methoxyethoxymethoxy)-2,2,6-trimethylheptan-3-one is COCCOCO[C@H]([C@H]1COC(C)(C)O1)C(C)(C)C(=O)CC(O)C(C)C.
What is the InChIKey of (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(2-methoxyethoxymethoxy)-2,2,6-trimethylheptan-3-one?
The InChIKey is BNVKXXJSWCBRHW-HOSQGPGDSA-N. The full InChI is InChI=1S/C19H36O7/c1-13(2)14(20)10-16(21)18(3,4)17(24-12-23-9-8-22-7)15-11-25-19(5,6)26-15/h13-15,17,20H,8-12H2,1-7H3/t14?,15-,17-/m1/s1.
What are the key properties of (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(2-methoxyethoxymethoxy)-2,2,6-trimethylheptan-3-one?
(1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(2-methoxyethoxymethoxy)-2,2,6-trimethylheptan-3-one has a molecular weight of 376.49 g/mol, XLogP of 2.15, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-hydroxy-1-(2-methoxyethoxymethoxy)-2,2,6-trimethylheptan-3-one is sourced from PubChem (CID 10690944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).