(3S,4R,5S,7R,9E,11S,12S)-4-hydroxy-12-[(1S)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

C17H28O5 — CID 162868154

IUPAC(3S,4R,5S,7R,9E,11S,12S)-4-hydroxy-12-[(1S)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
SMILESC[C@@H]1C[C@H](C)[C@@H](O)[C@H](C)C(=O)O[C@H]([C@H](C)O)[C@@H](C)/C=C/C1=O
InChIInChI=1S/C17H28O5/c1-9-6-7-14(19)10(2)8-11(3)15(20)12(4)17(21)22-16(9)13(5)18/h6-7,9-13,15-16,18,20H,8H2,1-5H3/b7-6+/t9-,10+,11-,12-,13-,15+,16-/m0/s1
InChIKeyBZXWGQHZMYPAJO-DBVQFRNPSA-N
MW312.41 g/mol
LogP1.71
Rot. Bonds1

About (3S,4R,5S,7R,9E,11S,12S)-4-hydroxy-12-[(1S)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

(3S,4R,5S,7R,9E,11S,12S)-4-hydroxy-12-[(1S)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione (PubChem CID 162868154) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is (3S,4R,5S,7R,9E,11S,12S)-4-hydroxy-12-[(1S)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione.

Molecular Properties

Compound Name(3S,4R,5S,7R,9E,11S,12S)-4-hydroxy-12-[(1S)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
PubChem CID162868154
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name(3S,4R,5S,7R,9E,11S,12S)-4-hydroxy-12-[(1S)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
SMILESC[C@@H]1C[C@H](C)[C@@H](O)[C@H](C)C(=O)O[C@H]([C@H](C)O)[C@@H](C)/C=C/C1=O
InChIInChI=1S/C17H28O5/c1-9-6-7-14(19)10(2)8-11(3)15(20)12(4)17(21)22-16(9)13(5)18/h6-7,9-13,15-16,18,20H,8H2,1-5H3/b7-6+/t9-,10+,11-,12-,13-,15+,16-/m0/s1
InChIKeyBZXWGQHZMYPAJO-DBVQFRNPSA-N
XLogP1.71
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4R,5S,7R,9E,11S,12S)-4-hydroxy-12-[(1S)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione with MolForge

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Related Compounds

(3R,4S,5S,7R,9E,11R,12R)-12-Ethyl-4-hydroxy-3,5,7,11-tetramethyloxacyclododec-9-ene-2,8-dione
CID 5282031
Narbonolide
CID 5282035
20-Deoxo-23-deoxytylonolide
CID 10250053
(3E,5E,7R,8S,9S,11E,13E,15S,16R)-16-[(E,2S,3R,4S,8S,9R)-3,9-dihydroxy-4,8,10-trimethyl-5-oxoundec-6-en-2-yl]-8-hydroxy-15-methoxy-3,5,7,9,11-pentamethyl-1-oxacyclohexadeca-3,5,11,13-tetraen-2-one
CID 46881065
2,3-Dihydroxypropyl 9-[(1R)-cyclopent-2-en-1-yl]nonanoate
CID 46214744
12-Ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 174243
Eicosanoids
CID 163114539
(3S,4S,5S)-3-[(Z)-hexadec-7-enyl]-4-hydroxy-5-methyloxolan-2-one
CID 44404760
Strasseriolide A
CID 156582943
6-O-Acetyl hygrophorone B14
CID 11349581
Methynolide
CID 13859441
Platenolide A
CID 5282093

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,7R,9E,11S,12S)-4-hydroxy-12-[(1S)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?
The IUPAC name of (3S,4R,5S,7R,9E,11S,12S)-4-hydroxy-12-[(1S)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione (CID 162868154) is (3S,4R,5S,7R,9E,11S,12S)-4-hydroxy-12-[(1S)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione.
What is the SMILES notation for (3S,4R,5S,7R,9E,11S,12S)-4-hydroxy-12-[(1S)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?
The canonical SMILES for (3S,4R,5S,7R,9E,11S,12S)-4-hydroxy-12-[(1S)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione is C[C@@H]1C[C@H](C)[C@@H](O)[C@H](C)C(=O)O[C@H]([C@H](C)O)[C@@H](C)/C=C/C1=O.
What is the InChIKey of (3S,4R,5S,7R,9E,11S,12S)-4-hydroxy-12-[(1S)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?
The InChIKey is BZXWGQHZMYPAJO-DBVQFRNPSA-N. The full InChI is InChI=1S/C17H28O5/c1-9-6-7-14(19)10(2)8-11(3)15(20)12(4)17(21)22-16(9)13(5)18/h6-7,9-13,15-16,18,20H,8H2,1-5H3/b7-6+/t9-,10+,11-,12-,13-,15+,16-/m0/s1.
What are the key properties of (3S,4R,5S,7R,9E,11S,12S)-4-hydroxy-12-[(1S)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?
(3S,4R,5S,7R,9E,11S,12S)-4-hydroxy-12-[(1S)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione has a molecular weight of 312.41 g/mol, XLogP of 1.71, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,7R,9E,11S,12S)-4-hydroxy-12-[(1S)-1-hydroxyethyl]-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione is sourced from PubChem (CID 162868154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).