(2S,3aR,5aS,8R,8aR,9aS)-2-but-3-enyl-3a,5,5,8,8a-pentamethyl-5a,6,7,8,9,9a-hexahydro-4H-azuleno[5,6-d][1,3]dioxole

C20H34O2 — CID 155139023

IUPAC(2S,3aR,5aS,8R,8aR,9aS)-2-but-3-enyl-3a,5,5,8,8a-pentamethyl-5a,6,7,8,9,9a-hexahydro-4H-azuleno[5,6-d][1,3]dioxole
SMILESC=CCC[C@H]1O[C@H]2C[C@]3(C)[C@H](C)CC[C@H]3C(C)(C)C[C@@]2(C)O1
InChIInChI=1S/C20H34O2/c1-7-8-9-17-21-16-12-19(5)14(2)10-11-15(19)18(3,4)13-20(16,6)22-17/h7,14-17H,1,8-13H2,2-6H3/t14-,15+,16+,17+,19-,20-/m1/s1
InChIKeyRRHFFGBCSICBGZ-QRNRZKQXSA-N
MW306.49 g/mol
LogP5.33
Rot. Bonds3

About (2S,3aR,5aS,8R,8aR,9aS)-2-but-3-enyl-3a,5,5,8,8a-pentamethyl-5a,6,7,8,9,9a-hexahydro-4H-azuleno[5,6-d][1,3]dioxole

(2S,3aR,5aS,8R,8aR,9aS)-2-but-3-enyl-3a,5,5,8,8a-pentamethyl-5a,6,7,8,9,9a-hexahydro-4H-azuleno[5,6-d][1,3]dioxole (PubChem CID 155139023) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (2S,3aR,5aS,8R,8aR,9aS)-2-but-3-enyl-3a,5,5,8,8a-pentamethyl-5a,6,7,8,9,9a-hexahydro-4H-azuleno[5,6-d][1,3]dioxole.

Molecular Properties

Compound Name(2S,3aR,5aS,8R,8aR,9aS)-2-but-3-enyl-3a,5,5,8,8a-pentamethyl-5a,6,7,8,9,9a-hexahydro-4H-azuleno[5,6-d][1,3]dioxole
PubChem CID155139023
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(2S,3aR,5aS,8R,8aR,9aS)-2-but-3-enyl-3a,5,5,8,8a-pentamethyl-5a,6,7,8,9,9a-hexahydro-4H-azuleno[5,6-d][1,3]dioxole
SMILESC=CCC[C@H]1O[C@H]2C[C@]3(C)[C@H](C)CC[C@H]3C(C)(C)C[C@@]2(C)O1
InChIInChI=1S/C20H34O2/c1-7-8-9-17-21-16-12-19(5)14(2)10-11-15(19)18(3,4)13-20(16,6)22-17/h7,14-17H,1,8-13H2,2-6H3/t14-,15+,16+,17+,19-,20-/m1/s1
InChIKeyRRHFFGBCSICBGZ-QRNRZKQXSA-N
XLogP5.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3aR,5aS,8R,8aR,9aS)-2-but-3-enyl-3a,5,5,8,8a-pentamethyl-5a,6,7,8,9,9a-hexahydro-4H-azuleno[5,6-d][1,3]dioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,5aS,8R,8aR,9aS)-2-but-3-enyl-3a,5,5,8,8a-pentamethyl-5a,6,7,8,9,9a-hexahydro-4H-azuleno[5,6-d][1,3]dioxole?
The IUPAC name of (2S,3aR,5aS,8R,8aR,9aS)-2-but-3-enyl-3a,5,5,8,8a-pentamethyl-5a,6,7,8,9,9a-hexahydro-4H-azuleno[5,6-d][1,3]dioxole (CID 155139023) is (2S,3aR,5aS,8R,8aR,9aS)-2-but-3-enyl-3a,5,5,8,8a-pentamethyl-5a,6,7,8,9,9a-hexahydro-4H-azuleno[5,6-d][1,3]dioxole.
What is the SMILES notation for (2S,3aR,5aS,8R,8aR,9aS)-2-but-3-enyl-3a,5,5,8,8a-pentamethyl-5a,6,7,8,9,9a-hexahydro-4H-azuleno[5,6-d][1,3]dioxole?
The canonical SMILES for (2S,3aR,5aS,8R,8aR,9aS)-2-but-3-enyl-3a,5,5,8,8a-pentamethyl-5a,6,7,8,9,9a-hexahydro-4H-azuleno[5,6-d][1,3]dioxole is C=CCC[C@H]1O[C@H]2C[C@]3(C)[C@H](C)CC[C@H]3C(C)(C)C[C@@]2(C)O1.
What is the InChIKey of (2S,3aR,5aS,8R,8aR,9aS)-2-but-3-enyl-3a,5,5,8,8a-pentamethyl-5a,6,7,8,9,9a-hexahydro-4H-azuleno[5,6-d][1,3]dioxole?
The InChIKey is RRHFFGBCSICBGZ-QRNRZKQXSA-N. The full InChI is InChI=1S/C20H34O2/c1-7-8-9-17-21-16-12-19(5)14(2)10-11-15(19)18(3,4)13-20(16,6)22-17/h7,14-17H,1,8-13H2,2-6H3/t14-,15+,16+,17+,19-,20-/m1/s1.
What are the key properties of (2S,3aR,5aS,8R,8aR,9aS)-2-but-3-enyl-3a,5,5,8,8a-pentamethyl-5a,6,7,8,9,9a-hexahydro-4H-azuleno[5,6-d][1,3]dioxole?
(2S,3aR,5aS,8R,8aR,9aS)-2-but-3-enyl-3a,5,5,8,8a-pentamethyl-5a,6,7,8,9,9a-hexahydro-4H-azuleno[5,6-d][1,3]dioxole has a molecular weight of 306.49 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 (2S,3aR,5aS,8R,8aR,9aS)-2-but-3-enyl-3a,5,5,8,8a-pentamethyl-5a,6,7,8,9,9a-hexahydro-4H-azuleno[5,6-d][1,3]dioxole is sourced from PubChem (CID 155139023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).