(3R,4S,5S,7R,9E,11S,12R)-12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

C17H28O5 — CID 11324413

IUPAC(3R,4S,5S,7R,9E,11S,12R)-12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)O
InChIInChI=1S/C17H28O5/c1-6-14-17(5,21)8-7-13(18)10(2)9-11(3)15(19)12(4)16(20)22-14/h7-8,10-12,14-15,19,21H,6,9H2,1-5H3/b8-7+/t10-,11+,12-,14-,15+,17+/m1/s1
InChIKeyNCFULEXBOBCPCY-MCWBUIHHSA-N
MW312.41 g/mol
LogP1.86
Rot. Bonds1

About (3R,4S,5S,7R,9E,11S,12R)-12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione

(3R,4S,5S,7R,9E,11S,12R)-12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione (PubChem CID 11324413) has the molecular formula C17H28O5 and a molecular weight of 312.41 g/mol. Its IUPAC name is (3R,4S,5S,7R,9E,11S,12R)-12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione.

Molecular Properties

Compound Name(3R,4S,5S,7R,9E,11S,12R)-12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
PubChem CID11324413
Molecular FormulaC17H28O5
Molecular Weight312.41 g/mol
Exact Mass312.19
IUPAC Name(3R,4S,5S,7R,9E,11S,12R)-12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
SMILESCC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)O
InChIInChI=1S/C17H28O5/c1-6-14-17(5,21)8-7-13(18)10(2)9-11(3)15(19)12(4)16(20)22-14/h7-8,10-12,14-15,19,21H,6,9H2,1-5H3/b8-7+/t10-,11+,12-,14-,15+,17+/m1/s1
InChIKeyNCFULEXBOBCPCY-MCWBUIHHSA-N
XLogP1.86
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 ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4S,5S,7R,9E,11S,12R)-12-ethyl-4,11-dihydroxy-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
(4R,5S)-4,5-dihydroxy-5-[(Z,2S)-2-hydroxynonadec-14-enyl]cyclohex-2-en-1-one
CID 156011180
(4R,5S)-4,5-dihydroxy-5-[(Z,2S)-2-hydroxyheptadec-12-enyl]cyclohex-2-en-1-one
CID 156015471
(7E,11E)-14-Ethyl-13-hydroxy-3,5,7,9,13-pentamethyl-1-oxacyclotetradeca-7,11-diene-2,6,10-trione
CID 75368720
(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
12-Ethyl-4-hydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione
CID 174243
(E,2S)-2-hydroxy-2-((1R,2S)-1-hydroxy-2-methylbutyl)-9-((6R)-6-methyl-2,4-dioxooxan-3-yl)-6-methylidene-9-oxonon-3-enoic acid
CID 101297698
4,6-diacetylhygrophorone A
CID 139585082
(1R,4R)-1-hydroxy-16-methoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-12,15-diene-2,8,14-trione
CID 118709294
Penicyclone A
CID 127041680
4,6-di-O-acetyl hygrophorone A12
CID 11176934
4,5-di-O-acetyl hygrophorone A14
CID 11235607

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,7R,9E,11S,12R)-12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?
The IUPAC name of (3R,4S,5S,7R,9E,11S,12R)-12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione (CID 11324413) is (3R,4S,5S,7R,9E,11S,12R)-12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione.
What is the SMILES notation for (3R,4S,5S,7R,9E,11S,12R)-12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?
The canonical SMILES for (3R,4S,5S,7R,9E,11S,12R)-12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione is CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@@H](C)C[C@@H](C)C(=O)/C=C/[C@]1(C)O.
What is the InChIKey of (3R,4S,5S,7R,9E,11S,12R)-12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?
The InChIKey is NCFULEXBOBCPCY-MCWBUIHHSA-N. The full InChI is InChI=1S/C17H28O5/c1-6-14-17(5,21)8-7-13(18)10(2)9-11(3)15(19)12(4)16(20)22-14/h7-8,10-12,14-15,19,21H,6,9H2,1-5H3/b8-7+/t10-,11+,12-,14-,15+,17+/m1/s1.
What are the key properties of (3R,4S,5S,7R,9E,11S,12R)-12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione?
(3R,4S,5S,7R,9E,11S,12R)-12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione has a molecular weight of 312.41 g/mol, XLogP of 1.86, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,7R,9E,11S,12R)-12-ethyl-4,11-dihydroxy-3,5,7,11-tetramethyl-1-oxacyclododec-9-ene-2,8-dione is sourced from PubChem (CID 11324413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).