1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-4-yl]octadec-9-en-1-one

C24H44O7 — CID 69369821

IUPAC1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-4-yl]octadec-9-en-1-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)[C@]1(O)[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1O
InChIInChI=1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)24(30)21(27)19(18-25)31-23(29)22(24)28/h9-10,19,21-23,25,27-30H,2-8,11-18H2,1H3/t19-,21-,22+,23+,24+/m1/s1
InChIKeyPWIVBGHHVPYSHN-AZKGINQHSA-N
MW444.61 g/mol
LogP2.76
Rot. Bonds17

About 1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-4-yl]octadec-9-en-1-one

1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-4-yl]octadec-9-en-1-one (PubChem CID 69369821) has the molecular formula C24H44O7 and a molecular weight of 444.61 g/mol. Its IUPAC name is 1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-4-yl]octadec-9-en-1-one.

Molecular Properties

Compound Name1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-4-yl]octadec-9-en-1-one
PubChem CID69369821
Molecular FormulaC24H44O7
Molecular Weight444.61 g/mol
Exact Mass444.31
IUPAC Name1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-4-yl]octadec-9-en-1-one
SMILESCCCCCCCCC=CCCCCCCCC(=O)[C@]1(O)[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1O
InChIInChI=1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)24(30)21(27)19(18-25)31-23(29)22(24)28/h9-10,19,21-23,25,27-30H,2-8,11-18H2,1H3/t19-,21-,22+,23+,24+/m1/s1
InChIKeyPWIVBGHHVPYSHN-AZKGINQHSA-N
XLogP2.76
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 52.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-4-yl]octadec-9-en-1-one?
The IUPAC name of 1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-4-yl]octadec-9-en-1-one (CID 69369821) is 1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-4-yl]octadec-9-en-1-one.
What is the SMILES notation for 1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-4-yl]octadec-9-en-1-one?
The canonical SMILES for 1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-4-yl]octadec-9-en-1-one is CCCCCCCCC=CCCCCCCCC(=O)[C@]1(O)[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-4-yl]octadec-9-en-1-one?
The InChIKey is PWIVBGHHVPYSHN-AZKGINQHSA-N. The full InChI is InChI=1S/C24H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(26)24(30)21(27)19(18-25)31-23(29)22(24)28/h9-10,19,21-23,25,27-30H,2-8,11-18H2,1H3/t19-,21-,22+,23+,24+/m1/s1.
What are the key properties of 1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-4-yl]octadec-9-en-1-one?
1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-4-yl]octadec-9-en-1-one has a molecular weight of 444.61 g/mol, XLogP of 2.76, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-4-yl]octadec-9-en-1-one is sourced from PubChem (CID 69369821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).