(4E,6S,10S,11R,12E,16S,18R)-6,11,13,18-tetramethyl-10-(2-oxopropyl)-18-propyl-2,9,17-trioxabicyclo[14.3.0]nonadeca-4,12-diene-3,8-dione

C26H40O6 — CID 134839135

IUPAC(4E,6S,10S,11R,12E,16S,18R)-6,11,13,18-tetramethyl-10-(2-oxopropyl)-18-propyl-2,9,17-trioxabicyclo[14.3.0]nonadeca-4,12-diene-3,8-dione
SMILESCCC[C@]1(C)CC2OC(=O)/C=C/[C@@H](C)CC(=O)O[C@@H](CC(C)=O)[C@H](C)/C=C(\C)CC[C@@H]2O1
InChIInChI=1S/C26H40O6/c1-7-12-26(6)16-23-21(32-26)10-8-17(2)13-19(4)22(15-20(5)27)30-25(29)14-18(3)9-11-24(28)31-23/h9,11,13,18-19,21-23H,7-8,10,12,14-16H2,1-6H3/b11-9+,17-13+/t18-,19-,21+,22+,23?,26-/m1/s1
InChIKeyWAZHZNCAXROREF-MZPHJTMCSA-N
MW448.60 g/mol
LogP5.10
Rot. Bonds4

About (4E,6S,10S,11R,12E,16S,18R)-6,11,13,18-tetramethyl-10-(2-oxopropyl)-18-propyl-2,9,17-trioxabicyclo[14.3.0]nonadeca-4,12-diene-3,8-dione

(4E,6S,10S,11R,12E,16S,18R)-6,11,13,18-tetramethyl-10-(2-oxopropyl)-18-propyl-2,9,17-trioxabicyclo[14.3.0]nonadeca-4,12-diene-3,8-dione (PubChem CID 134839135) has the molecular formula C26H40O6 and a molecular weight of 448.60 g/mol. Its IUPAC name is (4E,6S,10S,11R,12E,16S,18R)-6,11,13,18-tetramethyl-10-(2-oxopropyl)-18-propyl-2,9,17-trioxabicyclo[14.3.0]nonadeca-4,12-diene-3,8-dione.

Molecular Properties

Compound Name(4E,6S,10S,11R,12E,16S,18R)-6,11,13,18-tetramethyl-10-(2-oxopropyl)-18-propyl-2,9,17-trioxabicyclo[14.3.0]nonadeca-4,12-diene-3,8-dione
PubChem CID134839135
Molecular FormulaC26H40O6
Molecular Weight448.60 g/mol
Exact Mass448.28
IUPAC Name(4E,6S,10S,11R,12E,16S,18R)-6,11,13,18-tetramethyl-10-(2-oxopropyl)-18-propyl-2,9,17-trioxabicyclo[14.3.0]nonadeca-4,12-diene-3,8-dione
SMILESCCC[C@]1(C)CC2OC(=O)/C=C/[C@@H](C)CC(=O)O[C@@H](CC(C)=O)[C@H](C)/C=C(\C)CC[C@@H]2O1
InChIInChI=1S/C26H40O6/c1-7-12-26(6)16-23-21(32-26)10-8-17(2)13-19(4)22(15-20(5)27)30-25(29)14-18(3)9-11-24(28)31-23/h9,11,13,18-19,21-23H,7-8,10,12,14-16H2,1-6H3/b11-9+,17-13+/t18-,19-,21+,22+,23?,26-/m1/s1
InChIKeyWAZHZNCAXROREF-MZPHJTMCSA-N
XLogP5.10
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4E,6S,10S,11R,12E,16S,18R)-6,11,13,18-tetramethyl-10-(2-oxopropyl)-18-propyl-2,9,17-trioxabicyclo[14.3.0]nonadeca-4,12-diene-3,8-dione with MolForge

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Related Compounds

Gersemolide
CID 12000066
[(3aR,4R,5E,11aS)-6-methyl-3,10-dimethylidene-2,9-dioxo-3a,4,7,8,11,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 25180122
Leptofuranin A
CID 9806458
Leptofuranin B
CID 9849783
Leptofuranin D
CID 9936640
4,6-diacetylhygrophorone A
CID 139585082
Ipomeamaronolide
CID 101593496
Homoancepsenolide acetate
CID 10366521
[(2S,3S,4R)-2-methyl-4-[(Z)-14-[(2S)-2-methyl-5-oxo-2H-furan-4-yl]tetradec-7-enyl]-5-oxooxolan-3-yl] acetate
CID 11744395
Hydroxyhomoancepsenolide acetate
CID 11744499
Ancepsenolide Acetate
CID 23427796
Hydroxyancepsenolide acetate
CID 23427797

Frequently Asked Questions

What is the IUPAC name of (4E,6S,10S,11R,12E,16S,18R)-6,11,13,18-tetramethyl-10-(2-oxopropyl)-18-propyl-2,9,17-trioxabicyclo[14.3.0]nonadeca-4,12-diene-3,8-dione?
The IUPAC name of (4E,6S,10S,11R,12E,16S,18R)-6,11,13,18-tetramethyl-10-(2-oxopropyl)-18-propyl-2,9,17-trioxabicyclo[14.3.0]nonadeca-4,12-diene-3,8-dione (CID 134839135) is (4E,6S,10S,11R,12E,16S,18R)-6,11,13,18-tetramethyl-10-(2-oxopropyl)-18-propyl-2,9,17-trioxabicyclo[14.3.0]nonadeca-4,12-diene-3,8-dione.
What is the SMILES notation for (4E,6S,10S,11R,12E,16S,18R)-6,11,13,18-tetramethyl-10-(2-oxopropyl)-18-propyl-2,9,17-trioxabicyclo[14.3.0]nonadeca-4,12-diene-3,8-dione?
The canonical SMILES for (4E,6S,10S,11R,12E,16S,18R)-6,11,13,18-tetramethyl-10-(2-oxopropyl)-18-propyl-2,9,17-trioxabicyclo[14.3.0]nonadeca-4,12-diene-3,8-dione is CCC[C@]1(C)CC2OC(=O)/C=C/[C@@H](C)CC(=O)O[C@@H](CC(C)=O)[C@H](C)/C=C(\C)CC[C@@H]2O1.
What is the InChIKey of (4E,6S,10S,11R,12E,16S,18R)-6,11,13,18-tetramethyl-10-(2-oxopropyl)-18-propyl-2,9,17-trioxabicyclo[14.3.0]nonadeca-4,12-diene-3,8-dione?
The InChIKey is WAZHZNCAXROREF-MZPHJTMCSA-N. The full InChI is InChI=1S/C26H40O6/c1-7-12-26(6)16-23-21(32-26)10-8-17(2)13-19(4)22(15-20(5)27)30-25(29)14-18(3)9-11-24(28)31-23/h9,11,13,18-19,21-23H,7-8,10,12,14-16H2,1-6H3/b11-9+,17-13+/t18-,19-,21+,22+,23?,26-/m1/s1.
What are the key properties of (4E,6S,10S,11R,12E,16S,18R)-6,11,13,18-tetramethyl-10-(2-oxopropyl)-18-propyl-2,9,17-trioxabicyclo[14.3.0]nonadeca-4,12-diene-3,8-dione?
(4E,6S,10S,11R,12E,16S,18R)-6,11,13,18-tetramethyl-10-(2-oxopropyl)-18-propyl-2,9,17-trioxabicyclo[14.3.0]nonadeca-4,12-diene-3,8-dione has a molecular weight of 448.60 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6S,10S,11R,12E,16S,18R)-6,11,13,18-tetramethyl-10-(2-oxopropyl)-18-propyl-2,9,17-trioxabicyclo[14.3.0]nonadeca-4,12-diene-3,8-dione is sourced from PubChem (CID 134839135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).