(3R,4aR,7aR)-3-[(E)-2,6-dimethyl-8-phenyloct-6-enyl]-7a-hydroxy-3,4a-dimethyl-4,7-dihydrofuro[3,2-c][1,2]dioxin-6-one

C24H34O5 — CID 6475981

IUPAC(3R,4aR,7aR)-3-[(E)-2,6-dimethyl-8-phenyloct-6-enyl]-7a-hydroxy-3,4a-dimethyl-4,7-dihydrofuro[3,2-c][1,2]dioxin-6-one
SMILESC/C(=C\Cc1ccccc1)CCCC(C)C[C@]1(C)C[C@@]2(C)OC(=O)C[C@@]2(O)OO1
InChIInChI=1S/C24H34O5/c1-18(13-14-20-11-6-5-7-12-20)9-8-10-19(2)15-22(3)17-23(4)24(26,29-28-22)16-21(25)27-23/h5-7,11-13,19,26H,8-10,14-17H2,1-4H3/b18-13+/t19?,22-,23-,24-/m1/s1
InChIKeyUKQVHATZFXVPJW-OYTRITCGSA-N
MW402.53 g/mol
LogP4.88
Rot. Bonds8

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

(3R,4aR,7aR)-3-[(E)-2,6-dimethyl-8-phenyloct-6-enyl]-7a-hydroxy-3,4a-dimethyl-4,7-dihydrofuro[3,2-c][1,2]dioxin-6-one (PubChem CID 6475981) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is (3R,4aR,7aR)-3-[(E)-2,6-dimethyl-8-phenyloct-6-enyl]-7a-hydroxy-3,4a-dimethyl-4,7-dihydrofuro[3,2-c][1,2]dioxin-6-one.

Molecular Properties

Compound Name(3R,4aR,7aR)-3-[(E)-2,6-dimethyl-8-phenyloct-6-enyl]-7a-hydroxy-3,4a-dimethyl-4,7-dihydrofuro[3,2-c][1,2]dioxin-6-one
PubChem CID6475981
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name(3R,4aR,7aR)-3-[(E)-2,6-dimethyl-8-phenyloct-6-enyl]-7a-hydroxy-3,4a-dimethyl-4,7-dihydrofuro[3,2-c][1,2]dioxin-6-one
SMILESC/C(=C\Cc1ccccc1)CCCC(C)C[C@]1(C)C[C@@]2(C)OC(=O)C[C@@]2(O)OO1
InChIInChI=1S/C24H34O5/c1-18(13-14-20-11-6-5-7-12-20)9-8-10-19(2)15-22(3)17-23(4)24(26,29-28-22)16-21(25)27-23/h5-7,11-13,19,26H,8-10,14-17H2,1-4H3/b18-13+/t19?,22-,23-,24-/m1/s1
InChIKeyUKQVHATZFXVPJW-OYTRITCGSA-N
XLogP4.88
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-2,6-dimethyl-8-phenyloct-6-enyl]-7a-hydroxy-3,4a-dimethyl-4,7-dihydrofuro[3,2-c][1,2]dioxin-6-one?
The IUPAC name of (3R,4aR,7aR)-3-[(E)-2,6-dimethyl-8-phenyloct-6-enyl]-7a-hydroxy-3,4a-dimethyl-4,7-dihydrofuro[3,2-c][1,2]dioxin-6-one (CID 6475981) is (3R,4aR,7aR)-3-[(E)-2,6-dimethyl-8-phenyloct-6-enyl]-7a-hydroxy-3,4a-dimethyl-4,7-dihydrofuro[3,2-c][1,2]dioxin-6-one.
What is the SMILES notation for (3R,4aR,7aR)-3-[(E)-2,6-dimethyl-8-phenyloct-6-enyl]-7a-hydroxy-3,4a-dimethyl-4,7-dihydrofuro[3,2-c][1,2]dioxin-6-one?
The canonical SMILES for (3R,4aR,7aR)-3-[(E)-2,6-dimethyl-8-phenyloct-6-enyl]-7a-hydroxy-3,4a-dimethyl-4,7-dihydrofuro[3,2-c][1,2]dioxin-6-one is C/C(=C\Cc1ccccc1)CCCC(C)C[C@]1(C)C[C@@]2(C)OC(=O)C[C@@]2(O)OO1.
What is the InChIKey of (3R,4aR,7aR)-3-[(E)-2,6-dimethyl-8-phenyloct-6-enyl]-7a-hydroxy-3,4a-dimethyl-4,7-dihydrofuro[3,2-c][1,2]dioxin-6-one?
The InChIKey is UKQVHATZFXVPJW-OYTRITCGSA-N. The full InChI is InChI=1S/C24H34O5/c1-18(13-14-20-11-6-5-7-12-20)9-8-10-19(2)15-22(3)17-23(4)24(26,29-28-22)16-21(25)27-23/h5-7,11-13,19,26H,8-10,14-17H2,1-4H3/b18-13+/t19?,22-,23-,24-/m1/s1.
What are the key properties of (3R,4aR,7aR)-3-[(E)-2,6-dimethyl-8-phenyloct-6-enyl]-7a-hydroxy-3,4a-dimethyl-4,7-dihydrofuro[3,2-c][1,2]dioxin-6-one?
(3R,4aR,7aR)-3-[(E)-2,6-dimethyl-8-phenyloct-6-enyl]-7a-hydroxy-3,4a-dimethyl-4,7-dihydrofuro[3,2-c][1,2]dioxin-6-one has a molecular weight of 402.53 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,7aR)-3-[(E)-2,6-dimethyl-8-phenyloct-6-enyl]-7a-hydroxy-3,4a-dimethyl-4,7-dihydrofuro[3,2-c][1,2]dioxin-6-one is sourced from PubChem (CID 6475981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).