(1R,7E,11S,12S)-14,16-dihydroxy-5,5,8,11-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde

C28H38O5 — CID 135025900

IUPAC(1R,7E,11S,12S)-14,16-dihydroxy-5,5,8,11-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde
SMILESC/C1=C\C2C(CC[C@H]3Oc4c(C=O)c(O)c(C=O)c(O)c4[C@@H](CC(C)C)[C@]3(C)CC1)C2(C)C
InChIInChI=1S/C28H38O5/c1-15(2)11-21-23-25(32)17(13-29)24(31)18(14-30)26(23)33-22-8-7-19-20(27(19,4)5)12-16(3)9-10-28(21,22)6/h12-15,19-22,31-32H,7-11H2,1-6H3/b16-12+/t19?,20?,21-,22-,28+/m1/s1
InChIKeyVFPRSPBTOPDBHT-FQWCUKTKSA-N
MW454.61 g/mol
LogP6.41
Rot. Bonds4

About (1R,7E,11S,12S)-14,16-dihydroxy-5,5,8,11-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde

(1R,7E,11S,12S)-14,16-dihydroxy-5,5,8,11-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde (PubChem CID 135025900) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is (1R,7E,11S,12S)-14,16-dihydroxy-5,5,8,11-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde.

Molecular Properties

Compound Name(1R,7E,11S,12S)-14,16-dihydroxy-5,5,8,11-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde
PubChem CID135025900
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name(1R,7E,11S,12S)-14,16-dihydroxy-5,5,8,11-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde
SMILESC/C1=C\C2C(CC[C@H]3Oc4c(C=O)c(O)c(C=O)c(O)c4[C@@H](CC(C)C)[C@]3(C)CC1)C2(C)C
InChIInChI=1S/C28H38O5/c1-15(2)11-21-23-25(32)17(13-29)24(31)18(14-30)26(23)33-22-8-7-19-20(27(19,4)5)12-16(3)9-10-28(21,22)6/h12-15,19-22,31-32H,7-11H2,1-6H3/b16-12+/t19?,20?,21-,22-,28+/m1/s1
InChIKeyVFPRSPBTOPDBHT-FQWCUKTKSA-N
XLogP6.41
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.61
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,7E,11S,12S)-14,16-dihydroxy-5,5,8,11-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde with MolForge

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Related Compounds

14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde
CID 75971549
(1R,4S,6R,11S,12R)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde
CID 163014731
(4R,6S,7E,11R)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde
CID 5317275
(1S,4R,6S,11R,12S)-14,16-dihydroxy-1,5,5,8-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde
CID 123856986
(2R,3aR,5'S,9R,9aR)-6,8-dihydroxy-5',9a-dimethyl-9-(2-methylpropyl)-1'-propan-2-ylspiro[1,3,3a,9-tetrahydrocyclopenta[b]chromene-2,6'-cyclohexene]-5,7-dicarbaldehyde
CID 25155440
(1S,9R,10R,11R,12R,14R,16S)-5,7-dihydroxy-10,13,13,16-tetramethyl-9-(2-methylpropyl)-2-oxapentacyclo[8.6.2.01,11.03,8.012,14]octadeca-3,5,7-triene-4,6-dicarbaldehyde
CID 162932728
(7R,8aR,9R,10aR)-1,3-dihydroxy-8a,10a-dimethyl-9-(2-methylpropyl)-7-propan-2-yl-8,9-dihydro-7H-xanthene-2,4-dicarbaldehyde
CID 102026886
(1S,2S,4R,11R,12R)-14,16-dihydroxy-3,3,7,11-tetramethyl-12-phenyl-19-oxatetracyclo[9.8.0.02,4.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde
CID 162897468
(8aR,10aR)-1,3-dihydroxy-10a-methyl-9-(2-methylpropyl)-7-propan-2-yl-7,8,8a,9-tetrahydroxanthene-2,4-dicarbaldehyde
CID 6325168
(1S,4Z,8Z,11S,19S)-15,17-dihydroxy-4,7,7,11-tetramethyl-19-phenyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13,15,17-pentaene-14,16-dicarbaldehyde
CID 125128170
acetyl acetate;3,7,7-trimethylbicyclo[4.1.0]hept-2-ene
CID 174696157
(1R,2S,4S,7E,11S)-14,16-dihydroxy-3,3,7,11-tetramethyl-15-(3-methylbutanoyl)-19-oxatetracyclo[9.8.0.02,4.013,18]nonadeca-7,13,15,17-tetraene-17-carbaldehyde
CID 163186421

Frequently Asked Questions

What is the IUPAC name of (1R,7E,11S,12S)-14,16-dihydroxy-5,5,8,11-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde?
The IUPAC name of (1R,7E,11S,12S)-14,16-dihydroxy-5,5,8,11-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde (CID 135025900) is (1R,7E,11S,12S)-14,16-dihydroxy-5,5,8,11-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde.
What is the SMILES notation for (1R,7E,11S,12S)-14,16-dihydroxy-5,5,8,11-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde?
The canonical SMILES for (1R,7E,11S,12S)-14,16-dihydroxy-5,5,8,11-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde is C/C1=C\C2C(CC[C@H]3Oc4c(C=O)c(O)c(C=O)c(O)c4[C@@H](CC(C)C)[C@]3(C)CC1)C2(C)C.
What is the InChIKey of (1R,7E,11S,12S)-14,16-dihydroxy-5,5,8,11-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde?
The InChIKey is VFPRSPBTOPDBHT-FQWCUKTKSA-N. The full InChI is InChI=1S/C28H38O5/c1-15(2)11-21-23-25(32)17(13-29)24(31)18(14-30)26(23)33-22-8-7-19-20(27(19,4)5)12-16(3)9-10-28(21,22)6/h12-15,19-22,31-32H,7-11H2,1-6H3/b16-12+/t19?,20?,21-,22-,28+/m1/s1.
What are the key properties of (1R,7E,11S,12S)-14,16-dihydroxy-5,5,8,11-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde?
(1R,7E,11S,12S)-14,16-dihydroxy-5,5,8,11-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde has a molecular weight of 454.61 g/mol, XLogP of 6.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7E,11S,12S)-14,16-dihydroxy-5,5,8,11-tetramethyl-12-(2-methylpropyl)-19-oxatetracyclo[9.8.0.04,6.013,18]nonadeca-7,13,15,17-tetraene-15,17-dicarbaldehyde is sourced from PubChem (CID 135025900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).