(1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1S)-1-thiophen-2-yldodecoxy]-3-oxatricyclo[5.2.1.02,6]decane

C28H46O2S — CID 15091809

IUPAC(1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1S)-1-thiophen-2-yldodecoxy]-3-oxatricyclo[5.2.1.02,6]decane
SMILESCCCCCCCCCCC[C@H](O[C@@H]1C[C@H]2[C@H]3CC[C@@](C)([C@H]2O1)C3(C)C)c1cccs1
InChIInChI=1S/C28H46O2S/c1-5-6-7-8-9-10-11-12-13-15-23(24-16-14-19-31-24)29-25-20-21-22-17-18-28(4,26(21)30-25)27(22,2)3/h14,16,19,21-23,25-26H,5-13,15,17-18,20H2,1-4H3/t21-,22+,23-,25-,26-,28-/m0/s1
InChIKeyCWXDVOLHUDNFBL-VMFKGUGLSA-N
MW446.74 g/mol
LogP8.91
Rot. Bonds13

About (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1S)-1-thiophen-2-yldodecoxy]-3-oxatricyclo[5.2.1.02,6]decane

(1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1S)-1-thiophen-2-yldodecoxy]-3-oxatricyclo[5.2.1.02,6]decane (PubChem CID 15091809) has the molecular formula C28H46O2S and a molecular weight of 446.74 g/mol. Its IUPAC name is (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1S)-1-thiophen-2-yldodecoxy]-3-oxatricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name(1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1S)-1-thiophen-2-yldodecoxy]-3-oxatricyclo[5.2.1.02,6]decane
PubChem CID15091809
Molecular FormulaC28H46O2S
Molecular Weight446.74 g/mol
Exact Mass446.32
IUPAC Name(1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1S)-1-thiophen-2-yldodecoxy]-3-oxatricyclo[5.2.1.02,6]decane
SMILESCCCCCCCCCCC[C@H](O[C@@H]1C[C@H]2[C@H]3CC[C@@](C)([C@H]2O1)C3(C)C)c1cccs1
InChIInChI=1S/C28H46O2S/c1-5-6-7-8-9-10-11-12-13-15-23(24-16-14-19-31-24)29-25-20-21-22-17-18-28(4,26(21)30-25)27(22,2)3/h14,16,19,21-23,25-26H,5-13,15,17-18,20H2,1-4H3/t21-,22+,23-,25-,26-,28-/m0/s1
InChIKeyCWXDVOLHUDNFBL-VMFKGUGLSA-N
XLogP8.91
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.74
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1S)-1-thiophen-2-yldodecoxy]-3-oxatricyclo[5.2.1.02,6]decane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1S)-1-thiophen-2-yldodecoxy]-3-oxatricyclo[5.2.1.02,6]decane?
The IUPAC name of (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1S)-1-thiophen-2-yldodecoxy]-3-oxatricyclo[5.2.1.02,6]decane (CID 15091809) is (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1S)-1-thiophen-2-yldodecoxy]-3-oxatricyclo[5.2.1.02,6]decane.
What is the SMILES notation for (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1S)-1-thiophen-2-yldodecoxy]-3-oxatricyclo[5.2.1.02,6]decane?
The canonical SMILES for (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1S)-1-thiophen-2-yldodecoxy]-3-oxatricyclo[5.2.1.02,6]decane is CCCCCCCCCCC[C@H](O[C@@H]1C[C@H]2[C@H]3CC[C@@](C)([C@H]2O1)C3(C)C)c1cccs1.
What is the InChIKey of (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1S)-1-thiophen-2-yldodecoxy]-3-oxatricyclo[5.2.1.02,6]decane?
The InChIKey is CWXDVOLHUDNFBL-VMFKGUGLSA-N. The full InChI is InChI=1S/C28H46O2S/c1-5-6-7-8-9-10-11-12-13-15-23(24-16-14-19-31-24)29-25-20-21-22-17-18-28(4,26(21)30-25)27(22,2)3/h14,16,19,21-23,25-26H,5-13,15,17-18,20H2,1-4H3/t21-,22+,23-,25-,26-,28-/m0/s1.
What are the key properties of (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1S)-1-thiophen-2-yldodecoxy]-3-oxatricyclo[5.2.1.02,6]decane?
(1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1S)-1-thiophen-2-yldodecoxy]-3-oxatricyclo[5.2.1.02,6]decane has a molecular weight of 446.74 g/mol, XLogP of 8.91, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,6S,7R)-1,10,10-trimethyl-4-[(1S)-1-thiophen-2-yldodecoxy]-3-oxatricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 15091809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).