3-[(1R,2S,4R,8S,9S,12S,13R,16R)-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-8-yl]-3-oxopropanal

C25H36O5 — CID 51398274

IUPAC3-[(1R,2S,4R,8S,9S,12S,13R,16R)-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-8-yl]-3-oxopropanal
SMILESCC1(C)O[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]2(C(=O)CC=O)O1
InChIInChI=1S/C25H36O5/c1-22(2)29-21-14-19-17-6-5-15-13-16(27)7-10-23(15,3)18(17)8-11-24(19,4)25(21,30-22)20(28)9-12-26/h5,12,16-19,21,27H,6-11,13-14H2,1-4H3/t16-,17-,18+,19+,21-,23+,24+,25-/m1/s1
InChIKeyYZBGWFSBZCVQPL-WNYNNKGASA-N
MW416.56 g/mol
LogP3.97
Rot. Bonds3

About 3-[(1R,2S,4R,8S,9S,12S,13R,16R)-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-8-yl]-3-oxopropanal

3-[(1R,2S,4R,8S,9S,12S,13R,16R)-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-8-yl]-3-oxopropanal (PubChem CID 51398274) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is 3-[(1R,2S,4R,8S,9S,12S,13R,16R)-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-8-yl]-3-oxopropanal.

Molecular Properties

Compound Name3-[(1R,2S,4R,8S,9S,12S,13R,16R)-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-8-yl]-3-oxopropanal
PubChem CID51398274
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name3-[(1R,2S,4R,8S,9S,12S,13R,16R)-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-8-yl]-3-oxopropanal
SMILESCC1(C)O[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]2(C(=O)CC=O)O1
InChIInChI=1S/C25H36O5/c1-22(2)29-21-14-19-17-6-5-15-13-16(27)7-10-23(15,3)18(17)8-11-24(19,4)25(21,30-22)20(28)9-12-26/h5,12,16-19,21,27H,6-11,13-14H2,1-4H3/t16-,17-,18+,19+,21-,23+,24+,25-/m1/s1
InChIKeyYZBGWFSBZCVQPL-WNYNNKGASA-N
XLogP3.97
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(1R,2S,4R,8S,9S,12S,13R,16R)-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-8-yl]-3-oxopropanal with MolForge

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Related Compounds

1-[(1R,2R,4R,6S,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 7232598
1-[(1S,2R,4S,6R,7R,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 7002444
1-[(1R,2S,4S,6S,7S,10S,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 99564799
1-[(1R,2S,4S,6S,7S,10R,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethanone
CID 126969267
[2-[(1R,2S,6S,7S,10S,11R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]-2-oxoethyl] acetate
CID 87976001
1-[(1R,2R,4R,6S,7R,10S,11R,14R)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]-3-methoxypropan-1-one
CID 11908481
(1R,2R,4R,6R,7S,10S,11R,14S)-6-(3-hydroxy-1,1-dimethoxyprop-1-en-2-yl)-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-ol
CID 11873411
ethyl N-[1-[(1R,2S,4R,6R,7S,10S,11R,14S)-14-hydroxy-7,11-dimethyl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-6-yl]ethylideneamino]carbamate
CID 88744342
(1R,2S,4R,6S,7S,10S,11R,14S)-7,11-dimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-16-en-14-ol
CID 169439786
1-[(3S,8R,9S,10R,13S,14S,16R,17R)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-hydroxyethanone
CID 165353238
1-[(3R,8R,9S,10R,13S,14S,16S,17S)-3,17-dihydroxy-10,13,16-trimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethanone
CID 99568427
3-[(3S,8R,9S,10R,13S,14S,17R)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]propanal
CID 88774888

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,4R,8S,9S,12S,13R,16R)-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-8-yl]-3-oxopropanal?
The IUPAC name of 3-[(1R,2S,4R,8S,9S,12S,13R,16R)-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-8-yl]-3-oxopropanal (CID 51398274) is 3-[(1R,2S,4R,8S,9S,12S,13R,16R)-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-8-yl]-3-oxopropanal.
What is the SMILES notation for 3-[(1R,2S,4R,8S,9S,12S,13R,16R)-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-8-yl]-3-oxopropanal?
The canonical SMILES for 3-[(1R,2S,4R,8S,9S,12S,13R,16R)-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-8-yl]-3-oxopropanal is CC1(C)O[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@]2(C(=O)CC=O)O1.
What is the InChIKey of 3-[(1R,2S,4R,8S,9S,12S,13R,16R)-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-8-yl]-3-oxopropanal?
The InChIKey is YZBGWFSBZCVQPL-WNYNNKGASA-N. The full InChI is InChI=1S/C25H36O5/c1-22(2)29-21-14-19-17-6-5-15-13-16(27)7-10-23(15,3)18(17)8-11-24(19,4)25(21,30-22)20(28)9-12-26/h5,12,16-19,21,27H,6-11,13-14H2,1-4H3/t16-,17-,18+,19+,21-,23+,24+,25-/m1/s1.
What are the key properties of 3-[(1R,2S,4R,8S,9S,12S,13R,16R)-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-8-yl]-3-oxopropanal?
3-[(1R,2S,4R,8S,9S,12S,13R,16R)-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-8-yl]-3-oxopropanal has a molecular weight of 416.56 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,4R,8S,9S,12S,13R,16R)-16-hydroxy-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-8-yl]-3-oxopropanal is sourced from PubChem (CID 51398274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).