(3R,4aR,7aR)-3-[(E,2S)-2,6-dimethyl-8-phenyloct-6-enyl]-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one

C24H34O4 — CID 6475982

IUPAC(3R,4aR,7aR)-3-[(E,2S)-2,6-dimethyl-8-phenyloct-6-enyl]-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
SMILESC/C(=C\Cc1ccccc1)CCC[C@H](C)C[C@]1(C)C[C@@]2(C)OC(=O)C[C@H]2OO1
InChIInChI=1S/C24H34O4/c1-18(13-14-20-11-6-5-7-12-20)9-8-10-19(2)16-23(3)17-24(4)21(27-28-23)15-22(25)26-24/h5-7,11-13,19,21H,8-10,14-17H2,1-4H3/b18-13+/t19-,21+,23+,24+/m0/s1
InChIKeyIDTXMDHREDKNGT-QZTWUPOASA-N
MW386.53 g/mol
LogP5.56
Rot. Bonds8

About (3R,4aR,7aR)-3-[(E,2S)-2,6-dimethyl-8-phenyloct-6-enyl]-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one

(3R,4aR,7aR)-3-[(E,2S)-2,6-dimethyl-8-phenyloct-6-enyl]-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one (PubChem CID 6475982) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is (3R,4aR,7aR)-3-[(E,2S)-2,6-dimethyl-8-phenyloct-6-enyl]-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one.

Molecular Properties

Compound Name(3R,4aR,7aR)-3-[(E,2S)-2,6-dimethyl-8-phenyloct-6-enyl]-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
PubChem CID6475982
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name(3R,4aR,7aR)-3-[(E,2S)-2,6-dimethyl-8-phenyloct-6-enyl]-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one
SMILESC/C(=C\Cc1ccccc1)CCC[C@H](C)C[C@]1(C)C[C@@]2(C)OC(=O)C[C@H]2OO1
InChIInChI=1S/C24H34O4/c1-18(13-14-20-11-6-5-7-12-20)9-8-10-19(2)16-23(3)17-24(4)21(27-28-23)15-22(25)26-24/h5-7,11-13,19,21H,8-10,14-17H2,1-4H3/b18-13+/t19-,21+,23+,24+/m0/s1
InChIKeyIDTXMDHREDKNGT-QZTWUPOASA-N
XLogP5.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,7aR)-3-[(E,2S)-2,6-dimethyl-8-phenyloct-6-enyl]-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
The IUPAC name of (3R,4aR,7aR)-3-[(E,2S)-2,6-dimethyl-8-phenyloct-6-enyl]-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one (CID 6475982) is (3R,4aR,7aR)-3-[(E,2S)-2,6-dimethyl-8-phenyloct-6-enyl]-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one.
What is the SMILES notation for (3R,4aR,7aR)-3-[(E,2S)-2,6-dimethyl-8-phenyloct-6-enyl]-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
The canonical SMILES for (3R,4aR,7aR)-3-[(E,2S)-2,6-dimethyl-8-phenyloct-6-enyl]-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one is C/C(=C\Cc1ccccc1)CCC[C@H](C)C[C@]1(C)C[C@@]2(C)OC(=O)C[C@H]2OO1.
What is the InChIKey of (3R,4aR,7aR)-3-[(E,2S)-2,6-dimethyl-8-phenyloct-6-enyl]-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
The InChIKey is IDTXMDHREDKNGT-QZTWUPOASA-N. The full InChI is InChI=1S/C24H34O4/c1-18(13-14-20-11-6-5-7-12-20)9-8-10-19(2)16-23(3)17-24(4)21(27-28-23)15-22(25)26-24/h5-7,11-13,19,21H,8-10,14-17H2,1-4H3/b18-13+/t19-,21+,23+,24+/m0/s1.
What are the key properties of (3R,4aR,7aR)-3-[(E,2S)-2,6-dimethyl-8-phenyloct-6-enyl]-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one?
(3R,4aR,7aR)-3-[(E,2S)-2,6-dimethyl-8-phenyloct-6-enyl]-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one has a molecular weight of 386.53 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,7aR)-3-[(E,2S)-2,6-dimethyl-8-phenyloct-6-enyl]-3,4a-dimethyl-7,7a-dihydro-4H-furo[3,2-c][1,2]dioxin-6-one is sourced from PubChem (CID 6475982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).