(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

C28H38O5 — CID 5317275

IUPAC(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
SMILESC/C1=C\[C@H]2[C@@H](CCC3(C)Oc4c(C=O)c(O)c(C=O)c(O)c4C(CC(C)C)[C@H]3CC1)C2(C)C
InChIInChI=1S/C28H38O5/c1-15(2)11-17-20-8-7-16(3)12-22-21(27(22,4)5)9-10-28(20,6)33-26-19(14-30)24(31)18(13-29)25(32)23(17)26/h12-15,17,20-22,31-32H,7-11H2,1-6H3/b16-12+/t17?,20-,21-,22+,28?/m1/s1
InChIKeyAGTXIGWLMDUUMQ-UIORLZJKSA-N
MW454.61 g/mol
LogP6.41
Rot. Bonds4

About (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

(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 (PubChem CID 5317275) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID5317275
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name(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
SMILESC/C1=C\[C@H]2[C@@H](CCC3(C)Oc4c(C=O)c(O)c(C=O)c(O)c4C(CC(C)C)[C@H]3CC1)C2(C)C
InChIInChI=1S/C28H38O5/c1-15(2)11-17-20-8-7-16(3)12-22-21(27(22,4)5)9-10-28(20,6)33-26-19(14-30)24(31)18(13-29)25(32)23(17)26/h12-15,17,20-22,31-32H,7-11H2,1-6H3/b16-12+/t17?,20-,21-,22+,28?/m1/s1
InChIKeyAGTXIGWLMDUUMQ-UIORLZJKSA-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 (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C1=C\[C@H]2[C@@H](CCC3(C)Oc4c(C=O)c(O)c(C=O)c(O)c4C(CC(C)C)[C@H]3CC1)C2(C)C.
What is the InChIKey of (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?
The InChIKey is AGTXIGWLMDUUMQ-UIORLZJKSA-N. The full InChI is InChI=1S/C28H38O5/c1-15(2)11-17-20-8-7-16(3)12-22-21(27(22,4)5)9-10-28(20,6)33-26-19(14-30)24(31)18(13-29)25(32)23(17)26/h12-15,17,20-22,31-32H,7-11H2,1-6H3/b16-12+/t17?,20-,21-,22+,28?/m1/s1.
What are the key properties of (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?
(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 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 (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 is sourced from PubChem (CID 5317275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).