(3S,3aR,6R,6aR)-3,6-bis[2-(4-prop-1-en-2-ylphenyl)ethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

C28H30O2 — CID 170021539

IUPAC(3S,3aR,6R,6aR)-3,6-bis[2-(4-prop-1-en-2-ylphenyl)ethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
SMILESC=C(C)c1ccc(C=C[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3C=Cc2ccc(C(=C)C)cc2)cc1
InChIInChI=1S/C28H30O2/c1-19(2)23-11-5-21(6-12-23)9-15-25-17-29-28-26(18-30-27(25)28)16-10-22-7-13-24(14-8-22)20(3)4/h5-16,25-28H,1,3,17-18H2,2,4H3/t25-,26+,27-,28-/m1/s1
InChIKeyCHTQMNUTDVLRMN-JUDWXZBOSA-N
MW398.55 g/mol
LogP6.51
Rot. Bonds6

About (3S,3aR,6R,6aR)-3,6-bis[2-(4-prop-1-en-2-ylphenyl)ethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan

(3S,3aR,6R,6aR)-3,6-bis[2-(4-prop-1-en-2-ylphenyl)ethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan (PubChem CID 170021539) has the molecular formula C28H30O2 and a molecular weight of 398.55 g/mol. Its IUPAC name is (3S,3aR,6R,6aR)-3,6-bis[2-(4-prop-1-en-2-ylphenyl)ethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan.

Molecular Properties

Compound Name(3S,3aR,6R,6aR)-3,6-bis[2-(4-prop-1-en-2-ylphenyl)ethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
PubChem CID170021539
Molecular FormulaC28H30O2
Molecular Weight398.55 g/mol
Exact Mass398.22
IUPAC Name(3S,3aR,6R,6aR)-3,6-bis[2-(4-prop-1-en-2-ylphenyl)ethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
SMILESC=C(C)c1ccc(C=C[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3C=Cc2ccc(C(=C)C)cc2)cc1
InChIInChI=1S/C28H30O2/c1-19(2)23-11-5-21(6-12-23)9-15-25-17-29-28-26(18-30-27(25)28)16-10-22-7-13-24(14-8-22)20(3)4/h5-16,25-28H,1,3,17-18H2,2,4H3/t25-,26+,27-,28-/m1/s1
InChIKeyCHTQMNUTDVLRMN-JUDWXZBOSA-N
XLogP6.51
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.55
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,3aR,6R,6aR)-3,6-bis[2-(4-prop-1-en-2-ylphenyl)ethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,6R,6aR)-3,6-bis[2-(4-prop-1-en-2-ylphenyl)ethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The IUPAC name of (3S,3aR,6R,6aR)-3,6-bis[2-(4-prop-1-en-2-ylphenyl)ethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan (CID 170021539) is (3S,3aR,6R,6aR)-3,6-bis[2-(4-prop-1-en-2-ylphenyl)ethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan.
What is the SMILES notation for (3S,3aR,6R,6aR)-3,6-bis[2-(4-prop-1-en-2-ylphenyl)ethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The canonical SMILES for (3S,3aR,6R,6aR)-3,6-bis[2-(4-prop-1-en-2-ylphenyl)ethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan is C=C(C)c1ccc(C=C[C@@H]2CO[C@H]3[C@@H]2OC[C@@H]3C=Cc2ccc(C(=C)C)cc2)cc1.
What is the InChIKey of (3S,3aR,6R,6aR)-3,6-bis[2-(4-prop-1-en-2-ylphenyl)ethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
The InChIKey is CHTQMNUTDVLRMN-JUDWXZBOSA-N. The full InChI is InChI=1S/C28H30O2/c1-19(2)23-11-5-21(6-12-23)9-15-25-17-29-28-26(18-30-27(25)28)16-10-22-7-13-24(14-8-22)20(3)4/h5-16,25-28H,1,3,17-18H2,2,4H3/t25-,26+,27-,28-/m1/s1.
What are the key properties of (3S,3aR,6R,6aR)-3,6-bis[2-(4-prop-1-en-2-ylphenyl)ethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan?
(3S,3aR,6R,6aR)-3,6-bis[2-(4-prop-1-en-2-ylphenyl)ethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan has a molecular weight of 398.55 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,6R,6aR)-3,6-bis[2-(4-prop-1-en-2-ylphenyl)ethenyl]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan is sourced from PubChem (CID 170021539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).