(1S,2S,10S,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-6-carbaldehyde

C22H30O3 — CID 10405130

IUPAC(1S,2S,10S,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-6-carbaldehyde
SMILESC[C@]12Cc3cc(C=O)oc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C22H30O3/c1-21-8-7-18-16(17(21)5-6-20(21)24)4-3-14-10-19-13(11-22(14,18)2)9-15(12-23)25-19/h9,12,14,16-18,20,24H,3-8,10-11H2,1-2H3/t14-,16-,17-,18-,20-,21-,22-/m0/s1
InChIKeyZDXVLUHOOVYRHN-IIYMBUSYSA-N
MW342.48 g/mol
LogP4.41
Rot. Bonds1

About (1S,2S,10S,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-6-carbaldehyde

(1S,2S,10S,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-6-carbaldehyde (PubChem CID 10405130) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is (1S,2S,10S,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-6-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,10S,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-6-carbaldehyde
PubChem CID10405130
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name(1S,2S,10S,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-6-carbaldehyde
SMILESC[C@]12Cc3cc(C=O)oc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIInChI=1S/C22H30O3/c1-21-8-7-18-16(17(21)5-6-20(21)24)4-3-14-10-19-13(11-22(14,18)2)9-15(12-23)25-19/h9,12,14,16-18,20,24H,3-8,10-11H2,1-2H3/t14-,16-,17-,18-,20-,21-,22-/m0/s1
InChIKeyZDXVLUHOOVYRHN-IIYMBUSYSA-N
XLogP4.41
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,10S,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-6-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,10S,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-6-carbaldehyde?
The IUPAC name of (1S,2S,10S,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-6-carbaldehyde (CID 10405130) is (1S,2S,10S,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-6-carbaldehyde.
What is the SMILES notation for (1S,2S,10S,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-6-carbaldehyde?
The canonical SMILES for (1S,2S,10S,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-6-carbaldehyde is C[C@]12Cc3cc(C=O)oc3C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12.
What is the InChIKey of (1S,2S,10S,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-6-carbaldehyde?
The InChIKey is ZDXVLUHOOVYRHN-IIYMBUSYSA-N. The full InChI is InChI=1S/C22H30O3/c1-21-8-7-18-16(17(21)5-6-20(21)24)4-3-14-10-19-13(11-22(14,18)2)9-15(12-23)25-19/h9,12,14,16-18,20,24H,3-8,10-11H2,1-2H3/t14-,16-,17-,18-,20-,21-,22-/m0/s1.
What are the key properties of (1S,2S,10S,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-6-carbaldehyde?
(1S,2S,10S,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-6-carbaldehyde has a molecular weight of 342.48 g/mol, XLogP of 4.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,10S,13R,14S,17S,18S)-17-hydroxy-2,18-dimethyl-7-oxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5-diene-6-carbaldehyde is sourced from PubChem (CID 10405130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).