(1R,3S,5R,7R,8R,10S,13R)-5-but-3-enyl-5,7,9,9,13-pentamethyl-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane

C21H34O2 — CID 155138801

IUPAC(1R,3S,5R,7R,8R,10S,13R)-5-but-3-enyl-5,7,9,9,13-pentamethyl-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane
SMILESC=CCC[C@]1(C)O[C@H]2C[C@@]34C[C@H](C(C)(C)[C@@H]3CC[C@H]4C)[C@@]2(C)O1
InChIInChI=1S/C21H34O2/c1-7-8-11-19(5)22-17-13-21-12-16(20(17,6)23-19)18(3,4)15(21)10-9-14(21)2/h7,14-17H,1,8-13H2,2-6H3/t14-,15+,16-,17+,19-,20-,21-/m1/s1
InChIKeyKGHTVAUTPXVMIO-HWPXFKOISA-N
MW318.50 g/mol
LogP5.33
Rot. Bonds3

About (1R,3S,5R,7R,8R,10S,13R)-5-but-3-enyl-5,7,9,9,13-pentamethyl-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane

(1R,3S,5R,7R,8R,10S,13R)-5-but-3-enyl-5,7,9,9,13-pentamethyl-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane (PubChem CID 155138801) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (1R,3S,5R,7R,8R,10S,13R)-5-but-3-enyl-5,7,9,9,13-pentamethyl-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane.

Molecular Properties

Compound Name(1R,3S,5R,7R,8R,10S,13R)-5-but-3-enyl-5,7,9,9,13-pentamethyl-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane
PubChem CID155138801
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(1R,3S,5R,7R,8R,10S,13R)-5-but-3-enyl-5,7,9,9,13-pentamethyl-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane
SMILESC=CCC[C@]1(C)O[C@H]2C[C@@]34C[C@H](C(C)(C)[C@@H]3CC[C@H]4C)[C@@]2(C)O1
InChIInChI=1S/C21H34O2/c1-7-8-11-19(5)22-17-13-21-12-16(20(17,6)23-19)18(3,4)15(21)10-9-14(21)2/h7,14-17H,1,8-13H2,2-6H3/t14-,15+,16-,17+,19-,20-,21-/m1/s1
InChIKeyKGHTVAUTPXVMIO-HWPXFKOISA-N
XLogP5.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3S,5R,7R,8R,10S,13R)-5-but-3-enyl-5,7,9,9,13-pentamethyl-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R,7R,8R,10S,13R)-5-but-3-enyl-5,7,9,9,13-pentamethyl-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane?
The IUPAC name of (1R,3S,5R,7R,8R,10S,13R)-5-but-3-enyl-5,7,9,9,13-pentamethyl-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane (CID 155138801) is (1R,3S,5R,7R,8R,10S,13R)-5-but-3-enyl-5,7,9,9,13-pentamethyl-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane.
What is the SMILES notation for (1R,3S,5R,7R,8R,10S,13R)-5-but-3-enyl-5,7,9,9,13-pentamethyl-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane?
The canonical SMILES for (1R,3S,5R,7R,8R,10S,13R)-5-but-3-enyl-5,7,9,9,13-pentamethyl-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane is C=CCC[C@]1(C)O[C@H]2C[C@@]34C[C@H](C(C)(C)[C@@H]3CC[C@H]4C)[C@@]2(C)O1.
What is the InChIKey of (1R,3S,5R,7R,8R,10S,13R)-5-but-3-enyl-5,7,9,9,13-pentamethyl-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane?
The InChIKey is KGHTVAUTPXVMIO-HWPXFKOISA-N. The full InChI is InChI=1S/C21H34O2/c1-7-8-11-19(5)22-17-13-21-12-16(20(17,6)23-19)18(3,4)15(21)10-9-14(21)2/h7,14-17H,1,8-13H2,2-6H3/t14-,15+,16-,17+,19-,20-,21-/m1/s1.
What are the key properties of (1R,3S,5R,7R,8R,10S,13R)-5-but-3-enyl-5,7,9,9,13-pentamethyl-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane?
(1R,3S,5R,7R,8R,10S,13R)-5-but-3-enyl-5,7,9,9,13-pentamethyl-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane has a molecular weight of 318.50 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R,7R,8R,10S,13R)-5-but-3-enyl-5,7,9,9,13-pentamethyl-4,6-dioxatetracyclo[6.5.1.01,10.03,7]tetradecane is sourced from PubChem (CID 155138801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).