(2S,12R,16S,20R)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosane-6,8,17,19-tetrone

C24H28O6 — CID 59360171

IUPAC(2S,12R,16S,20R)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosane-6,8,17,19-tetrone
SMILESO=C1OC(=O)C2CC[C@H]3C4CC[C@H]5C(=O)OC(=O)[C@H]6CCC(C4C65)[C@H]4CCC1C2C43
InChIInChI=1S/C24H28O6/c25-21-13-5-1-9-10-2-6-15-20-16(24(28)30-23(15)27)8-4-12(18(10)20)11-3-7-14(22(26)29-21)19(13)17(9)11/h9-20H,1-8H2/t9-,10?,11+,12?,13?,14?,15+,16-,17?,18?,19?,20?
InChIKeyLXSVDDSKAJOORY-OFBRTGGVSA-N
MW412.48 g/mol
LogP2.74
Rot. Bonds

About (2S,12R,16S,20R)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosane-6,8,17,19-tetrone

(2S,12R,16S,20R)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosane-6,8,17,19-tetrone (PubChem CID 59360171) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is (2S,12R,16S,20R)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosane-6,8,17,19-tetrone.

Molecular Properties

Compound Name(2S,12R,16S,20R)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosane-6,8,17,19-tetrone
PubChem CID59360171
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Name(2S,12R,16S,20R)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosane-6,8,17,19-tetrone
SMILESO=C1OC(=O)C2CC[C@H]3C4CC[C@H]5C(=O)OC(=O)[C@H]6CCC(C4C65)[C@H]4CCC1C2C43
InChIInChI=1S/C24H28O6/c25-21-13-5-1-9-10-2-6-15-20-16(24(28)30-23(15)27)8-4-12(18(10)20)11-3-7-14(22(26)29-21)19(13)17(9)11/h9-20H,1-8H2/t9-,10?,11+,12?,13?,14?,15+,16-,17?,18?,19?,20?
InChIKeyLXSVDDSKAJOORY-OFBRTGGVSA-N
XLogP2.74
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,12R,16S,20R)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosane-6,8,17,19-tetrone with MolForge

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Related Compounds

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CID 139050845
(8S,12R)-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradecane-3,5,9,11-tetrone
CID 59360185
(1S,5R)-3-oxatricyclo[7.3.1.05,13]tridecane-2,4-dione
CID 95907328
(3aR,4aR,7aR,8aR)-3a,4,4a,7a,8,8a-hexahydrofuro[3,4-f][2]benzofuran-1,3,5,7-tetrone
CID 98043102
4,10-dioxatricyclo[6.3.2.02,6]tridecane-3,5,9,11-tetrone
CID 147748464
(3R,6R,7S,10S)-tetracyclo[5.3.0.02,6.03,10]decane
CID 124525163
(1S,11R)-6,14-dioxahexacyclo[9.5.1.13,9.02,10.04,8.012,16]octadecane-5,7,13,15-tetrone
CID 130369269
tetracyclo[4.4.0.02,7.03,8]decane
CID 146782655
3a,4,5,6,7,7a-hexahydro-2-benzofuran-1,3-dione;hydrazine
CID 159173546
5,11-dioxatetracyclo[7.3.1.13,7.02,8]tetradecane-4,6,10,12-tetrone;4,9-dioxatricyclo[5.3.0.02,6]decane-3,5,8,10-tetrone
CID 157351568
(3R)-6,14-dioxahexacyclo[9.6.2.13,9.02,10.04,8.012,17]icosane-5,7,13,15-tetrone
CID 130312731
(1S,4S,6R,9S)-tetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione
CID 124527531

Frequently Asked Questions

What is the IUPAC name of (2S,12R,16S,20R)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosane-6,8,17,19-tetrone?
The IUPAC name of (2S,12R,16S,20R)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosane-6,8,17,19-tetrone (CID 59360171) is (2S,12R,16S,20R)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosane-6,8,17,19-tetrone.
What is the SMILES notation for (2S,12R,16S,20R)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosane-6,8,17,19-tetrone?
The canonical SMILES for (2S,12R,16S,20R)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosane-6,8,17,19-tetrone is O=C1OC(=O)C2CC[C@H]3C4CC[C@H]5C(=O)OC(=O)[C@H]6CCC(C4C65)[C@H]4CCC1C2C43.
What is the InChIKey of (2S,12R,16S,20R)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosane-6,8,17,19-tetrone?
The InChIKey is LXSVDDSKAJOORY-OFBRTGGVSA-N. The full InChI is InChI=1S/C24H28O6/c25-21-13-5-1-9-10-2-6-15-20-16(24(28)30-23(15)27)8-4-12(18(10)20)11-3-7-14(22(26)29-21)19(13)17(9)11/h9-20H,1-8H2/t9-,10?,11+,12?,13?,14?,15+,16-,17?,18?,19?,20?.
What are the key properties of (2S,12R,16S,20R)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosane-6,8,17,19-tetrone?
(2S,12R,16S,20R)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosane-6,8,17,19-tetrone has a molecular weight of 412.48 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,12R,16S,20R)-7,18-dioxaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosane-6,8,17,19-tetrone is sourced from PubChem (CID 59360171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).