(2R,3aR,5aR,8R,9aS)-2-[(Z)-but-2-en-2-yl]-2,3a,5,5,8-pentamethyl-4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole

C20H34O2 — CID 155138791

IUPAC(2R,3aR,5aR,8R,9aS)-2-[(Z)-but-2-en-2-yl]-2,3a,5,5,8-pentamethyl-4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole
SMILESC/C=C(/C)[C@]1(C)O[C@H]2CC3[C@H](C)CC[C@H]3C(C)(C)C[C@@]2(C)O1
InChIInChI=1S/C20H34O2/c1-8-14(3)20(7)21-17-11-15-13(2)9-10-16(15)18(4,5)12-19(17,6)22-20/h8,13,15-17H,9-12H2,1-7H3/b14-8-/t13-,15?,16-,17+,19-,20-/m1/s1
InChIKeyHCEUZOIADPRLIX-FPQALJSBSA-N
MW306.49 g/mol
LogP5.33
Rot. Bonds1

About (2R,3aR,5aR,8R,9aS)-2-[(Z)-but-2-en-2-yl]-2,3a,5,5,8-pentamethyl-4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole

(2R,3aR,5aR,8R,9aS)-2-[(Z)-but-2-en-2-yl]-2,3a,5,5,8-pentamethyl-4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole (PubChem CID 155138791) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (2R,3aR,5aR,8R,9aS)-2-[(Z)-but-2-en-2-yl]-2,3a,5,5,8-pentamethyl-4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole.

Molecular Properties

Compound Name(2R,3aR,5aR,8R,9aS)-2-[(Z)-but-2-en-2-yl]-2,3a,5,5,8-pentamethyl-4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole
PubChem CID155138791
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(2R,3aR,5aR,8R,9aS)-2-[(Z)-but-2-en-2-yl]-2,3a,5,5,8-pentamethyl-4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole
SMILESC/C=C(/C)[C@]1(C)O[C@H]2CC3[C@H](C)CC[C@H]3C(C)(C)C[C@@]2(C)O1
InChIInChI=1S/C20H34O2/c1-8-14(3)20(7)21-17-11-15-13(2)9-10-16(15)18(4,5)12-19(17,6)22-20/h8,13,15-17H,9-12H2,1-7H3/b14-8-/t13-,15?,16-,17+,19-,20-/m1/s1
InChIKeyHCEUZOIADPRLIX-FPQALJSBSA-N
XLogP5.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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 (2R,3aR,5aR,8R,9aS)-2-[(Z)-but-2-en-2-yl]-2,3a,5,5,8-pentamethyl-4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,5aR,8R,9aS)-2-[(Z)-but-2-en-2-yl]-2,3a,5,5,8-pentamethyl-4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole?
The IUPAC name of (2R,3aR,5aR,8R,9aS)-2-[(Z)-but-2-en-2-yl]-2,3a,5,5,8-pentamethyl-4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole (CID 155138791) is (2R,3aR,5aR,8R,9aS)-2-[(Z)-but-2-en-2-yl]-2,3a,5,5,8-pentamethyl-4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole.
What is the SMILES notation for (2R,3aR,5aR,8R,9aS)-2-[(Z)-but-2-en-2-yl]-2,3a,5,5,8-pentamethyl-4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole?
The canonical SMILES for (2R,3aR,5aR,8R,9aS)-2-[(Z)-but-2-en-2-yl]-2,3a,5,5,8-pentamethyl-4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole is C/C=C(/C)[C@]1(C)O[C@H]2CC3[C@H](C)CC[C@H]3C(C)(C)C[C@@]2(C)O1.
What is the InChIKey of (2R,3aR,5aR,8R,9aS)-2-[(Z)-but-2-en-2-yl]-2,3a,5,5,8-pentamethyl-4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole?
The InChIKey is HCEUZOIADPRLIX-FPQALJSBSA-N. The full InChI is InChI=1S/C20H34O2/c1-8-14(3)20(7)21-17-11-15-13(2)9-10-16(15)18(4,5)12-19(17,6)22-20/h8,13,15-17H,9-12H2,1-7H3/b14-8-/t13-,15?,16-,17+,19-,20-/m1/s1.
What are the key properties of (2R,3aR,5aR,8R,9aS)-2-[(Z)-but-2-en-2-yl]-2,3a,5,5,8-pentamethyl-4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole?
(2R,3aR,5aR,8R,9aS)-2-[(Z)-but-2-en-2-yl]-2,3a,5,5,8-pentamethyl-4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole has a molecular weight of 306.49 g/mol, XLogP of 5.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,5aR,8R,9aS)-2-[(Z)-but-2-en-2-yl]-2,3a,5,5,8-pentamethyl-4,5a,6,7,8,8a,9,9a-octahydroazuleno[5,6-d][1,3]dioxole is sourced from PubChem (CID 155138791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).