(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

C28H38O5 — CID 163186421

IUPAC(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
SMILESC/C1=C\CC[C@@]2(C)Cc3c(O)c(C(=O)CC(C)C)c(O)c(C=O)c3O[C@@H]2[C@H]2[C@H](CC1)C2(C)C
InChIInChI=1S/C28H38O5/c1-15(2)12-20(30)21-23(31)17-13-28(6)11-7-8-16(3)9-10-19-22(27(19,4)5)26(28)33-25(17)18(14-29)24(21)32/h8,14-15,19,22,26,31-32H,7,9-13H2,1-6H3/b16-8+/t19-,22+,26+,28-/m0/s1
InChIKeyJIUCFHYHXVNZMU-KNLXMLHCSA-N
MW454.61 g/mol
LogP6.24
Rot. Bonds4

About (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

(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 (PubChem CID 163186421) has the molecular formula C28H38O5 and a molecular weight of 454.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163186421
Molecular FormulaC28H38O5
Molecular Weight454.61 g/mol
Exact Mass454.27
IUPAC Name(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
SMILESC/C1=C\CC[C@@]2(C)Cc3c(O)c(C(=O)CC(C)C)c(O)c(C=O)c3O[C@@H]2[C@H]2[C@H](CC1)C2(C)C
InChIInChI=1S/C28H38O5/c1-15(2)12-20(30)21-23(31)17-13-28(6)11-7-8-16(3)9-10-19-22(27(19,4)5)26(28)33-25(17)18(14-29)24(21)32/h8,14-15,19,22,26,31-32H,7,9-13H2,1-6H3/b16-8+/t19-,22+,26+,28-/m0/s1
InChIKeyJIUCFHYHXVNZMU-KNLXMLHCSA-N
XLogP6.24
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 ≤ 56.24
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,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C1=C\CC[C@@]2(C)Cc3c(O)c(C(=O)CC(C)C)c(O)c(C=O)c3O[C@@H]2[C@H]2[C@H](CC1)C2(C)C.
What is the InChIKey of (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?
The InChIKey is JIUCFHYHXVNZMU-KNLXMLHCSA-N. The full InChI is InChI=1S/C28H38O5/c1-15(2)12-20(30)21-23(31)17-13-28(6)11-7-8-16(3)9-10-19-22(27(19,4)5)26(28)33-25(17)18(14-29)24(21)32/h8,14-15,19,22,26,31-32H,7,9-13H2,1-6H3/b16-8+/t19-,22+,26+,28-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 454.61 g/mol, XLogP of 6.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163186421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).