[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-pentoxybenzoate

C18H26O8 — CID 159152878

IUPAC[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-pentoxybenzoate
SMILESCCCCCOc1ccccc1C(=O)OCC1O[C@H](O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H26O8/c1-2-3-6-9-24-12-8-5-4-7-11(12)17(22)25-10-13-14(19)15(20)16(21)18(23)26-13/h4-5,7-8,13-16,18-21,23H,2-3,6,9-10H2,1H3/t13?,14-,15+,16?,18+/m1/s1
InChIKeyKJNHUULDLUXNQI-DGVDHHCRSA-N
MW370.40 g/mol
LogP0.21
Rot. Bonds8

About [(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-pentoxybenzoate

[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-pentoxybenzoate (PubChem CID 159152878) has the molecular formula C18H26O8 and a molecular weight of 370.40 g/mol. Its IUPAC name is [(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-pentoxybenzoate.

Molecular Properties

Compound Name[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-pentoxybenzoate
PubChem CID159152878
Molecular FormulaC18H26O8
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Name[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-pentoxybenzoate
SMILESCCCCCOc1ccccc1C(=O)OCC1O[C@H](O)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H26O8/c1-2-3-6-9-24-12-8-5-4-7-11(12)17(22)25-10-13-14(19)15(20)16(21)18(23)26-13/h4-5,7-8,13-16,18-21,23H,2-3,6,9-10H2,1H3/t13?,14-,15+,16?,18+/m1/s1
InChIKeyKJNHUULDLUXNQI-DGVDHHCRSA-N
XLogP0.21
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 50.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-hydroxybenzoate
CID 11055674
2-[[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methoxycarbonyl]benzoic acid
CID 3084041
dodecyl 2-dodecoxybenzoate
CID 57240468
hexyl 2-hexoxybenzoate
CID 86163108
butyl 2-octoxybenzoate
CID 50943104
butyl 2-nonoxybenzoate
CID 151830441
pentyl 2-propoxybenzoate
CID 70564677
hexyl 2-butoxybenzoate
CID 70562326
[(2R,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hexanoate
CID 102094451
[(2R,3S,4R,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl octanoate
CID 101360009
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dodecanoate
CID 10193765
2-pentoxybenzohydrazide
CID 54793215

Frequently Asked Questions

What is the IUPAC name of [(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-pentoxybenzoate?
The IUPAC name of [(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-pentoxybenzoate (CID 159152878) is [(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-pentoxybenzoate.
What is the SMILES notation for [(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-pentoxybenzoate?
The canonical SMILES for [(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-pentoxybenzoate is CCCCCOc1ccccc1C(=O)OCC1O[C@H](O)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of [(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-pentoxybenzoate?
The InChIKey is KJNHUULDLUXNQI-DGVDHHCRSA-N. The full InChI is InChI=1S/C18H26O8/c1-2-3-6-9-24-12-8-5-4-7-11(12)17(22)25-10-13-14(19)15(20)16(21)18(23)26-13/h4-5,7-8,13-16,18-21,23H,2-3,6,9-10H2,1H3/t13?,14-,15+,16?,18+/m1/s1.
What are the key properties of [(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-pentoxybenzoate?
[(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-pentoxybenzoate has a molecular weight of 370.40 g/mol, XLogP of 0.21, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-pentoxybenzoate is sourced from PubChem (CID 159152878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).