(2S,5S)-5-deuterio-2-[(1R,2R,3R,4S)-3-(2,3-dihydroxypropyl)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]-6,6-dimethyl-5-(oxan-2-yl)-3-oxodecanal

C30H52O8 — CID 57226299

IUPAC(2S,5S)-5-deuterio-2-[(1R,2R,3R,4S)-3-(2,3-dihydroxypropyl)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]-6,6-dimethyl-5-(oxan-2-yl)-3-oxodecanal
SMILES[2H][C@](CC(=O)[C@H](C=O)[C@H]1C[C@H](OC2CCCCO2)[C@H](CC(O)CO)[C@@H]1O)(C1CCCCO1)C(C)(C)CCCC
InChIInChI=1S/C30H52O8/c1-4-5-12-30(2,3)24(26-10-6-8-13-36-26)17-25(34)23(19-32)21-16-27(38-28-11-7-9-14-37-28)22(29(21)35)15-20(33)18-31/h19-24,26-29,31,33,35H,4-18H2,1-3H3/t20?,21-,22+,23-,24+,26?,27+,28?,29-/m1/s1/i24D
InChIKeyFDAZSWCYPAXJGU-SUXXYIJASA-N
MW541.74 g/mol
LogP3.81
Rot. Bonds15

About (2S,5S)-5-deuterio-2-[(1R,2R,3R,4S)-3-(2,3-dihydroxypropyl)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]-6,6-dimethyl-5-(oxan-2-yl)-3-oxodecanal

(2S,5S)-5-deuterio-2-[(1R,2R,3R,4S)-3-(2,3-dihydroxypropyl)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]-6,6-dimethyl-5-(oxan-2-yl)-3-oxodecanal (PubChem CID 57226299) has the molecular formula C30H52O8 and a molecular weight of 541.74 g/mol. Its IUPAC name is (2S,5S)-5-deuterio-2-[(1R,2R,3R,4S)-3-(2,3-dihydroxypropyl)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]-6,6-dimethyl-5-(oxan-2-yl)-3-oxodecanal.

Molecular Properties

Compound Name(2S,5S)-5-deuterio-2-[(1R,2R,3R,4S)-3-(2,3-dihydroxypropyl)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]-6,6-dimethyl-5-(oxan-2-yl)-3-oxodecanal
PubChem CID57226299
Molecular FormulaC30H52O8
Molecular Weight541.74 g/mol
Exact Mass541.37
IUPAC Name(2S,5S)-5-deuterio-2-[(1R,2R,3R,4S)-3-(2,3-dihydroxypropyl)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]-6,6-dimethyl-5-(oxan-2-yl)-3-oxodecanal
SMILES[2H][C@](CC(=O)[C@H](C=O)[C@H]1C[C@H](OC2CCCCO2)[C@H](CC(O)CO)[C@@H]1O)(C1CCCCO1)C(C)(C)CCCC
InChIInChI=1S/C30H52O8/c1-4-5-12-30(2,3)24(26-10-6-8-13-36-26)17-25(34)23(19-32)21-16-27(38-28-11-7-9-14-37-28)22(29(21)35)15-20(33)18-31/h19-24,26-29,31,33,35H,4-18H2,1-3H3/t20?,21-,22+,23-,24+,26?,27+,28?,29-/m1/s1/i24D
InChIKeyFDAZSWCYPAXJGU-SUXXYIJASA-N
XLogP3.81
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.74
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-deuterio-2-[(1R,2R,3R,4S)-3-(2,3-dihydroxypropyl)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]-6,6-dimethyl-5-(oxan-2-yl)-3-oxodecanal?
The IUPAC name of (2S,5S)-5-deuterio-2-[(1R,2R,3R,4S)-3-(2,3-dihydroxypropyl)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]-6,6-dimethyl-5-(oxan-2-yl)-3-oxodecanal (CID 57226299) is (2S,5S)-5-deuterio-2-[(1R,2R,3R,4S)-3-(2,3-dihydroxypropyl)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]-6,6-dimethyl-5-(oxan-2-yl)-3-oxodecanal.
What is the SMILES notation for (2S,5S)-5-deuterio-2-[(1R,2R,3R,4S)-3-(2,3-dihydroxypropyl)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]-6,6-dimethyl-5-(oxan-2-yl)-3-oxodecanal?
The canonical SMILES for (2S,5S)-5-deuterio-2-[(1R,2R,3R,4S)-3-(2,3-dihydroxypropyl)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]-6,6-dimethyl-5-(oxan-2-yl)-3-oxodecanal is [2H][C@](CC(=O)[C@H](C=O)[C@H]1C[C@H](OC2CCCCO2)[C@H](CC(O)CO)[C@@H]1O)(C1CCCCO1)C(C)(C)CCCC.
What is the InChIKey of (2S,5S)-5-deuterio-2-[(1R,2R,3R,4S)-3-(2,3-dihydroxypropyl)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]-6,6-dimethyl-5-(oxan-2-yl)-3-oxodecanal?
The InChIKey is FDAZSWCYPAXJGU-SUXXYIJASA-N. The full InChI is InChI=1S/C30H52O8/c1-4-5-12-30(2,3)24(26-10-6-8-13-36-26)17-25(34)23(19-32)21-16-27(38-28-11-7-9-14-37-28)22(29(21)35)15-20(33)18-31/h19-24,26-29,31,33,35H,4-18H2,1-3H3/t20?,21-,22+,23-,24+,26?,27+,28?,29-/m1/s1/i24D.
What are the key properties of (2S,5S)-5-deuterio-2-[(1R,2R,3R,4S)-3-(2,3-dihydroxypropyl)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]-6,6-dimethyl-5-(oxan-2-yl)-3-oxodecanal?
(2S,5S)-5-deuterio-2-[(1R,2R,3R,4S)-3-(2,3-dihydroxypropyl)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]-6,6-dimethyl-5-(oxan-2-yl)-3-oxodecanal has a molecular weight of 541.74 g/mol, XLogP of 3.81, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-deuterio-2-[(1R,2R,3R,4S)-3-(2,3-dihydroxypropyl)-2-hydroxy-4-(oxan-2-yloxy)cyclopentyl]-6,6-dimethyl-5-(oxan-2-yl)-3-oxodecanal is sourced from PubChem (CID 57226299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).