(5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) benzoate

C34H46O5 — CID 5190301

IUPAC(5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) benzoate
SMILESCC1CCC2(OC1)OC1CC3C4CCC5CC(OC(=O)c6ccccc6)CCC5(C)C4CC(=O)C3(C)C1C2C
InChIInChI=1S/C34H46O5/c1-20-12-15-34(37-19-20)21(2)30-28(39-34)17-27-25-11-10-23-16-24(38-31(36)22-8-6-5-7-9-22)13-14-32(23,3)26(25)18-29(35)33(27,30)4/h5-9,20-21,23-28,30H,10-19H2,1-4H3
InChIKeyRIIUKZZXIAUETO-UHFFFAOYSA-N
MW534.74 g/mol
LogP6.84
Rot. Bonds2

About (5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) benzoate

(5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) benzoate (PubChem CID 5190301) has the molecular formula C34H46O5 and a molecular weight of 534.74 g/mol. Its IUPAC name is (5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) benzoate.

Molecular Properties

Compound Name(5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) benzoate
PubChem CID5190301
Molecular FormulaC34H46O5
Molecular Weight534.74 g/mol
Exact Mass534.33
IUPAC Name(5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) benzoate
SMILESCC1CCC2(OC1)OC1CC3C4CCC5CC(OC(=O)c6ccccc6)CCC5(C)C4CC(=O)C3(C)C1C2C
InChIInChI=1S/C34H46O5/c1-20-12-15-34(37-19-20)21(2)30-28(39-34)17-27-25-11-10-23-16-24(38-31(36)22-8-6-5-7-9-22)13-14-32(23,3)26(25)18-29(35)33(27,30)4/h5-9,20-21,23-28,30H,10-19H2,1-4H3
InChIKeyRIIUKZZXIAUETO-UHFFFAOYSA-N
XLogP6.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.74
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) benzoate with MolForge

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Related Compounds

[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] benzoate
CID 22216776
[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] acetate
CID 100966056
[(6R,7S,9S,13S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] butanoate
CID 44667315
(2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxo-6-[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyhexanoic acid
CID 68960783
[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16R,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methoxybenzoate
CID 95369686
[(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] (2S,3S,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexanoate
CID 87636035
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 152767105
(1S,2R,4R,5'R,6R,7R,8S,9S,12R,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 124933297
(1S,2R,4R,5'S,6S,7R,8S,9S,12R,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 124933295
(5'R,7S,9S,13S,16S,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-10-one
CID 16728674
[(1S,2R,4S,5'S,6R,7S,8R,9R,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate
CID 125031701
[(1R,2R,4S,5'S,6R,7S,8R,9R,12R,13S,16R,18S)-5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl] 4-methylbenzenesulfonate
CID 125031700

Frequently Asked Questions

What is the IUPAC name of (5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) benzoate?
The IUPAC name of (5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) benzoate (CID 5190301) is (5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) benzoate.
What is the SMILES notation for (5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) benzoate?
The canonical SMILES for (5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) benzoate is CC1CCC2(OC1)OC1CC3C4CCC5CC(OC(=O)c6ccccc6)CCC5(C)C4CC(=O)C3(C)C1C2C.
What is the InChIKey of (5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) benzoate?
The InChIKey is RIIUKZZXIAUETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O5/c1-20-12-15-34(37-19-20)21(2)30-28(39-34)17-27-25-11-10-23-16-24(38-31(36)22-8-6-5-7-9-22)13-14-32(23,3)26(25)18-29(35)33(27,30)4/h5-9,20-21,23-28,30H,10-19H2,1-4H3.
What are the key properties of (5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) benzoate?
(5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) benzoate has a molecular weight of 534.74 g/mol, XLogP of 6.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5',7,9,13-tetramethyl-10-oxospiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl) benzoate is sourced from PubChem (CID 5190301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).