(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

C30H34O5 — CID 125128170

IUPAC(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
SMILESC/C1=C/CC(C)(C)/C=C\C[C@]2(C)Oc3c(C=O)c(O)c(C=O)c(O)c3[C@H](c3ccccc3)[C@@H]2CC1
InChIInChI=1S/C30H34O5/c1-19-11-12-23-24(20-9-6-5-7-10-20)25-27(34)21(17-31)26(33)22(18-32)28(25)35-30(23,4)15-8-14-29(2,3)16-13-19/h5-10,13-14,17-18,23-24,33-34H,11-12,15-16H2,1-4H3/b14-8-,19-13-/t23-,24+,30-/m0/s1
InChIKeySCJBVAONMYLOHE-SLQQJCDWSA-N
MW474.60 g/mol
LogP6.72
Rot. Bonds3

About (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

(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 (PubChem CID 125128170) has the molecular formula C30H34O5 and a molecular weight of 474.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID125128170
Molecular FormulaC30H34O5
Molecular Weight474.60 g/mol
Exact Mass474.24
IUPAC Name(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
SMILESC/C1=C/CC(C)(C)/C=C\C[C@]2(C)Oc3c(C=O)c(O)c(C=O)c(O)c3[C@H](c3ccccc3)[C@@H]2CC1
InChIInChI=1S/C30H34O5/c1-19-11-12-23-24(20-9-6-5-7-10-20)25-27(34)21(17-31)26(33)22(18-32)28(25)35-30(23,4)15-8-14-29(2,3)16-13-19/h5-10,13-14,17-18,23-24,33-34H,11-12,15-16H2,1-4H3/b14-8-,19-13-/t23-,24+,30-/m0/s1
InChIKeySCJBVAONMYLOHE-SLQQJCDWSA-N
XLogP6.72
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 ≤ 56.72
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,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 with MolForge

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Related Compounds

(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
(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
(1R,4E,8E,11S)-15,17-dihydroxy-14-[(4-hydroxy-2-oxo-6-propylpyran-3-yl)methyl]-4,7,7,11-tetramethyl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13,15,17-pentaene-16-carbaldehyde
CID 132581551
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
5,5,8-trimethyl-12-oxabicyclo[9.1.0]dodeca-3,7-diene-1-carbaldehyde
CID 162992711
(1R,2S,4Z,8E)-2,6,6,9-tetramethylcycloundeca-4,8-diene-1,2-diol
CID 177497934
(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,4E,8E,11S,19S)-15-methoxy-4,7,7,11,14,14,16-heptamethyl-19-propan-2-yl-12-oxatricyclo[9.8.0.013,18]nonadeca-4,8,13(18),15-tetraen-17-one
CID 132991397
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C/C1=C/CC(C)(C)/C=C\C[C@]2(C)Oc3c(C=O)c(O)c(C=O)c(O)c3[C@H](c3ccccc3)[C@@H]2CC1.
What is the InChIKey of (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?
The InChIKey is SCJBVAONMYLOHE-SLQQJCDWSA-N. The full InChI is InChI=1S/C30H34O5/c1-19-11-12-23-24(20-9-6-5-7-10-20)25-27(34)21(17-31)26(33)22(18-32)28(25)35-30(23,4)15-8-14-29(2,3)16-13-19/h5-10,13-14,17-18,23-24,33-34H,11-12,15-16H2,1-4H3/b14-8-,19-13-/t23-,24+,30-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 474.60 g/mol, XLogP of 6.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 125128170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).