[(5R,13R)-10-acetyloxy-14-oxo-12-oxatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraen-5-yl]methyl acetate

C22H24O6 — CID 146227092

IUPAC[(5R,13R)-10-acetyloxy-14-oxo-12-oxatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraen-5-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CCCC23CC=CC(=O)[C@@H]2Oc2c(OC(C)=O)ccc(c23)C1
InChIInChI=1S/C22H24O6/c1-13(23)26-12-15-5-3-9-22-10-4-6-17(25)21(22)28-20-18(27-14(2)24)8-7-16(11-15)19(20)22/h4,6-8,15,21H,3,5,9-12H2,1-2H3/t15-,21+,22?/m1/s1
InChIKeyDUIWSGWXOZXCRQ-XLRMLUQGSA-N
MW384.43 g/mol
LogP3.05
Rot. Bonds3

About [(5R,13R)-10-acetyloxy-14-oxo-12-oxatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraen-5-yl]methyl acetate

[(5R,13R)-10-acetyloxy-14-oxo-12-oxatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraen-5-yl]methyl acetate (PubChem CID 146227092) has the molecular formula C22H24O6 and a molecular weight of 384.43 g/mol. Its IUPAC name is [(5R,13R)-10-acetyloxy-14-oxo-12-oxatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraen-5-yl]methyl acetate.

Molecular Properties

Compound Name[(5R,13R)-10-acetyloxy-14-oxo-12-oxatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraen-5-yl]methyl acetate
PubChem CID146227092
Molecular FormulaC22H24O6
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name[(5R,13R)-10-acetyloxy-14-oxo-12-oxatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraen-5-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1CCCC23CC=CC(=O)[C@@H]2Oc2c(OC(C)=O)ccc(c23)C1
InChIInChI=1S/C22H24O6/c1-13(23)26-12-15-5-3-9-22-10-4-6-17(25)21(22)28-20-18(27-14(2)24)8-7-16(11-15)19(20)22/h4,6-8,15,21H,3,5,9-12H2,1-2H3/t15-,21+,22?/m1/s1
InChIKeyDUIWSGWXOZXCRQ-XLRMLUQGSA-N
XLogP3.05
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(4R,4aS,7aR,12bS)-3-carbamoyl-4a-hydroxy-7-oxo-2,4,7a,13-tetrahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 134844276
[(1S,5R,13R,17S)-14-oxo-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] 2-acetyloxybenzoate
CID 126575068
[(1S,5R,13R,14S)-14-acetamido-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-10-yl] acetate
CID 130178188
[(4aS,7aR,12bS)-4a-acetyloxy-3-(cyclopropylmethyl)-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 10387691
(1S,5R,13R)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one
CID 134454196
[10-(2-acetyloxybenzoyl)oxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] 2-acetyloxybenzoate
CID 146335587
(5R,13R,17S)-10,17-dimethoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one
CID 163418907
[(1S,5R,13R,17R)-10,17-dihydroxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] acetate
CID 129183468
(1S,5S,17R)-4-amino-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one
CID 123155089
(1S,5S,13R,17R)-4-amino-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraen-14-one
CID 118370688
CID 20975332
CID 20975332
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-[(9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl)sulfanyl]oxan-2-yl]methyl acetate
CID 11636087

Frequently Asked Questions

What is the IUPAC name of [(5R,13R)-10-acetyloxy-14-oxo-12-oxatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraen-5-yl]methyl acetate?
The IUPAC name of [(5R,13R)-10-acetyloxy-14-oxo-12-oxatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraen-5-yl]methyl acetate (CID 146227092) is [(5R,13R)-10-acetyloxy-14-oxo-12-oxatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraen-5-yl]methyl acetate.
What is the SMILES notation for [(5R,13R)-10-acetyloxy-14-oxo-12-oxatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraen-5-yl]methyl acetate?
The canonical SMILES for [(5R,13R)-10-acetyloxy-14-oxo-12-oxatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraen-5-yl]methyl acetate is CC(=O)OC[C@@H]1CCCC23CC=CC(=O)[C@@H]2Oc2c(OC(C)=O)ccc(c23)C1.
What is the InChIKey of [(5R,13R)-10-acetyloxy-14-oxo-12-oxatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraen-5-yl]methyl acetate?
The InChIKey is DUIWSGWXOZXCRQ-XLRMLUQGSA-N. The full InChI is InChI=1S/C22H24O6/c1-13(23)26-12-15-5-3-9-22-10-4-6-17(25)21(22)28-20-18(27-14(2)24)8-7-16(11-15)19(20)22/h4,6-8,15,21H,3,5,9-12H2,1-2H3/t15-,21+,22?/m1/s1.
What are the key properties of [(5R,13R)-10-acetyloxy-14-oxo-12-oxatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraen-5-yl]methyl acetate?
[(5R,13R)-10-acetyloxy-14-oxo-12-oxatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraen-5-yl]methyl acetate has a molecular weight of 384.43 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,13R)-10-acetyloxy-14-oxo-12-oxatetracyclo[9.6.1.01,13.07,18]octadeca-7(18),8,10,15-tetraen-5-yl]methyl acetate is sourced from PubChem (CID 146227092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).