(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

C30H34O5 — CID 162897468

IUPAC(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
SMILESCC1=CCC[C@]2(C)[C@@H](c3ccccc3)c3c(O)c(C=O)c(O)c(C=O)c3O[C@H]2[C@H]2[C@@H](CC1)C2(C)C
InChIInChI=1S/C30H34O5/c1-17-9-8-14-30(4)23(18-10-6-5-7-11-18)22-26(34)19(15-31)25(33)20(16-32)27(22)35-28(30)24-21(13-12-17)29(24,2)3/h5-7,9-11,15-16,21,23-24,28,33-34H,8,12-14H2,1-4H3/t21-,23+,24-,28+,30-/m1/s1
InChIKeyNBEIRDXSUKFMMG-GWFDGRSHSA-N
MW474.60 g/mol
LogP6.41
Rot. Bonds3

About (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

(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 (PubChem CID 162897468) has the molecular formula C30H34O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162897468
Molecular FormulaC30H34O5
Molecular Weight474.60 g/mol
Exact Mass474.24
IUPAC Name(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
SMILESCC1=CCC[C@]2(C)[C@@H](c3ccccc3)c3c(O)c(C=O)c(O)c(C=O)c3O[C@H]2[C@H]2[C@@H](CC1)C2(C)C
InChIInChI=1S/C30H34O5/c1-17-9-8-14-30(4)23(18-10-6-5-7-11-18)22-26(34)19(15-31)25(33)20(16-32)27(22)35-28(30)24-21(13-12-17)29(24,2)3/h5-7,9-11,15-16,21,23-24,28,33-34H,8,12-14H2,1-4H3/t21-,23+,24-,28+,30-/m1/s1
InChIKeyNBEIRDXSUKFMMG-GWFDGRSHSA-N
XLogP6.41
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.60
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 (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 with MolForge

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Related Compounds

(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
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 74041680
(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
(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
(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
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
(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
(1R,2R,6E,10R)-7,11,11-trimethyl-3-methylidenebicyclo[8.1.0]undec-6-en-2-ol
CID 14607006
(1S,2Z,6Z,10R,11S)-11-(hydroxymethyl)-7,11-dimethylbicyclo[8.1.0]undeca-2,6-diene-3-carbaldehyde
CID 15870761
(1'R,2R,4R,5'S)-5,7-dihydroxy-4-phenyl-1'-propan-2-ylspiro[3,4-dihydrochromene-2,4'-bicyclo[3.1.0]hexane]-6,8-dicarbaldehyde
CID 163184205
(1R,2R,3S,11R,12R,14R,15R,18S)-2,7,9-trihydroxy-3,15-dimethyl-11-phenyl-18-propan-2-yl-4,19-dioxapentacyclo[12.4.1.01,14.03,12.05,10]nonadeca-5,7,9-triene-6,8-dicarbaldehyde
CID 155555616

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=CCC[C@]2(C)[C@@H](c3ccccc3)c3c(O)c(C=O)c(O)c(C=O)c3O[C@H]2[C@H]2[C@@H](CC1)C2(C)C.
What is the InChIKey of (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?
The InChIKey is NBEIRDXSUKFMMG-GWFDGRSHSA-N. The full InChI is InChI=1S/C30H34O5/c1-17-9-8-14-30(4)23(18-10-6-5-7-11-18)22-26(34)19(15-31)25(33)20(16-32)27(22)35-28(30)24-21(13-12-17)29(24,2)3/h5-7,9-11,15-16,21,23-24,28,33-34H,8,12-14H2,1-4H3/t21-,23+,24-,28+,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 474.60 g/mol, XLogP of 6.41, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162897468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).