[(2R)-2-[(1R,8S,10S)-4-acetyloxy-11,11-dimethyl-3,6,15-trioxo-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),4-dien-5-yl]propyl] acetate

C24H28O8 — CID 11612006

IUPAC[(2R)-2-[(1R,8S,10S)-4-acetyloxy-11,11-dimethyl-3,6,15-trioxo-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),4-dien-5-yl]propyl] acetate
SMILESCC(=O)OC[C@H](C)C1=C(OC(C)=O)C(=O)C2=C(C1=O)[C@@H]1C[C@H]3C(C)(C)CCC[C@]23C(=O)O1
InChIInChI=1S/C24H28O8/c1-11(10-30-12(2)25)16-19(27)17-14-9-15-23(4,5)7-6-8-24(15,22(29)32-14)18(17)20(28)21(16)31-13(3)26/h11,14-15H,6-10H2,1-5H3/t11-,14-,15-,24+/m0/s1
InChIKeyCNVXFXZYOVQMTC-KYZAVCKISA-N
MW444.48 g/mol
LogP2.59
Rot. Bonds4

About [(2R)-2-[(1R,8S,10S)-4-acetyloxy-11,11-dimethyl-3,6,15-trioxo-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),4-dien-5-yl]propyl] acetate

[(2R)-2-[(1R,8S,10S)-4-acetyloxy-11,11-dimethyl-3,6,15-trioxo-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),4-dien-5-yl]propyl] acetate (PubChem CID 11612006) has the molecular formula C24H28O8 and a molecular weight of 444.48 g/mol. Its IUPAC name is [(2R)-2-[(1R,8S,10S)-4-acetyloxy-11,11-dimethyl-3,6,15-trioxo-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),4-dien-5-yl]propyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[(1R,8S,10S)-4-acetyloxy-11,11-dimethyl-3,6,15-trioxo-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),4-dien-5-yl]propyl] acetate
PubChem CID11612006
Molecular FormulaC24H28O8
Molecular Weight444.48 g/mol
Exact Mass444.18
IUPAC Name[(2R)-2-[(1R,8S,10S)-4-acetyloxy-11,11-dimethyl-3,6,15-trioxo-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),4-dien-5-yl]propyl] acetate
SMILESCC(=O)OC[C@H](C)C1=C(OC(C)=O)C(=O)C2=C(C1=O)[C@@H]1C[C@H]3C(C)(C)CCC[C@]23C(=O)O1
InChIInChI=1S/C24H28O8/c1-11(10-30-12(2)25)16-19(27)17-14-9-15-23(4,5)7-6-8-24(15,22(29)32-14)18(17)20(28)21(16)31-13(3)26/h11,14-15H,6-10H2,1-5H3/t11-,14-,15-,24+/m0/s1
InChIKeyCNVXFXZYOVQMTC-KYZAVCKISA-N
XLogP2.59
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-[(4bS,8aS,10R)-3-acetyloxy-10-hydroxy-4b,8,8-trimethyl-1,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl] acetate
CID 162999299
(1R,7R,11S,13S)-7,14,14-trimethyl-5,19-dioxapentacyclo[9.6.2.01,13.02,10.04,8]nonadeca-2(10),4(8)-diene-3,9,18-trione
CID 11653052
2-(1,10-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl)propyl acetate
CID 162931884
2-[(4bS,9S,10S)-10-ethoxy-1,9-dihydroxy-4b,8,8-trimethyl-3,4-dioxo-5,6,7,8a,9,10-hexahydrophenanthren-2-yl]propyl acetate
CID 155459884
(1R,8S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 6324890
(10S)-5-(1-chloroethyl)-3,4-dihydroxy-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 122632365
cyclohexa-3,5-diene-1,2-dione;(1R,8S,10S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 21140758
(1R,13S)-3,7-dimethoxy-14,14-dimethyl-5-oxo-8-propan-2-yl-4,6,19-trioxa-5-azoniapentacyclo[9.6.2.01,13.02,10.03,7]nonadeca-2(10),8-dien-18-one
CID 135037639
[15-acetyloxy-2,4'b,6,6,8',8'-hexamethyl-1',4',8,9',14-pentaoxo-2',13-di(propan-2-yl)spiro[11-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),9(16),12-triene-10,10'-5,6,7,8a-tetrahydrophenanthrene]-3'-yl] acetate
CID 5250006
[(1R,4R,5aS,9aS)-1-acetyloxy-6,6,9a-trimethyl-3-oxo-4,5,5a,7,8,9-hexahydro-1H-benzo[e][2]benzofuran-4-yl] acetate
CID 11783070
[(4bS,8aS)-4-acetyloxy-4b,8,8-trimethyl-10-oxo-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-phenanthren-3-yl] acetate
CID 11003905
[(2S)-2-acetyloxy-2-[(2R)-3,4-diacetyloxy-5-oxo-2H-furan-2-yl]ethyl] acetate
CID 15825769

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1R,8S,10S)-4-acetyloxy-11,11-dimethyl-3,6,15-trioxo-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),4-dien-5-yl]propyl] acetate?
The IUPAC name of [(2R)-2-[(1R,8S,10S)-4-acetyloxy-11,11-dimethyl-3,6,15-trioxo-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),4-dien-5-yl]propyl] acetate (CID 11612006) is [(2R)-2-[(1R,8S,10S)-4-acetyloxy-11,11-dimethyl-3,6,15-trioxo-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),4-dien-5-yl]propyl] acetate.
What is the SMILES notation for [(2R)-2-[(1R,8S,10S)-4-acetyloxy-11,11-dimethyl-3,6,15-trioxo-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),4-dien-5-yl]propyl] acetate?
The canonical SMILES for [(2R)-2-[(1R,8S,10S)-4-acetyloxy-11,11-dimethyl-3,6,15-trioxo-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),4-dien-5-yl]propyl] acetate is CC(=O)OC[C@H](C)C1=C(OC(C)=O)C(=O)C2=C(C1=O)[C@@H]1C[C@H]3C(C)(C)CCC[C@]23C(=O)O1.
What is the InChIKey of [(2R)-2-[(1R,8S,10S)-4-acetyloxy-11,11-dimethyl-3,6,15-trioxo-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),4-dien-5-yl]propyl] acetate?
The InChIKey is CNVXFXZYOVQMTC-KYZAVCKISA-N. The full InChI is InChI=1S/C24H28O8/c1-11(10-30-12(2)25)16-19(27)17-14-9-15-23(4,5)7-6-8-24(15,22(29)32-14)18(17)20(28)21(16)31-13(3)26/h11,14-15H,6-10H2,1-5H3/t11-,14-,15-,24+/m0/s1.
What are the key properties of [(2R)-2-[(1R,8S,10S)-4-acetyloxy-11,11-dimethyl-3,6,15-trioxo-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),4-dien-5-yl]propyl] acetate?
[(2R)-2-[(1R,8S,10S)-4-acetyloxy-11,11-dimethyl-3,6,15-trioxo-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),4-dien-5-yl]propyl] acetate has a molecular weight of 444.48 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1R,8S,10S)-4-acetyloxy-11,11-dimethyl-3,6,15-trioxo-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),4-dien-5-yl]propyl] acetate is sourced from PubChem (CID 11612006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).