3-[[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione

C29H30O8 — CID 155569589

IUPAC3-[[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
SMILESCC1(C)O[C@H]2O[C@H](COC3C4=C(OC3(C)C)c3ccccc3C(=O)C4=O)[C@@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C29H30O8/c1-28(2)26(20-22(31)21(30)17-12-8-9-13-18(17)23(20)35-28)33-15-19-24(32-14-16-10-6-5-7-11-16)25-27(34-19)37-29(3,4)36-25/h5-13,19,24-27H,14-15H2,1-4H3/t19-,24-,25-,26?,27-/m1/s1
InChIKeyLIRLLGKTZVCTNS-XTNHUWDISA-N
MW506.55 g/mol
LogP3.82
Rot. Bonds6

About 3-[[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione

3-[[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione (PubChem CID 155569589) has the molecular formula C29H30O8 and a molecular weight of 506.55 g/mol. Its IUPAC name is 3-[[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name3-[[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
PubChem CID155569589
Molecular FormulaC29H30O8
Molecular Weight506.55 g/mol
Exact Mass506.19
IUPAC Name3-[[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione
SMILESCC1(C)O[C@H]2O[C@H](COC3C4=C(OC3(C)C)c3ccccc3C(=O)C4=O)[C@@H](OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C29H30O8/c1-28(2)26(20-22(31)21(30)17-12-8-9-13-18(17)23(20)35-28)33-15-19-24(32-14-16-10-6-5-7-11-16)25-27(34-19)37-29(3,4)36-25/h5-13,19,24-27H,14-15H2,1-4H3/t19-,24-,25-,26?,27-/m1/s1
InChIKeyLIRLLGKTZVCTNS-XTNHUWDISA-N
XLogP3.82
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.55
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 3-[[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione (CID 155569589) is 3-[[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 3-[[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 3-[[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione is CC1(C)O[C@H]2O[C@H](COC3C4=C(OC3(C)C)c3ccccc3C(=O)C4=O)[C@@H](OCc3ccccc3)[C@H]2O1.
What is the InChIKey of 3-[[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
The InChIKey is LIRLLGKTZVCTNS-XTNHUWDISA-N. The full InChI is InChI=1S/C29H30O8/c1-28(2)26(20-22(31)21(30)17-12-8-9-13-18(17)23(20)35-28)33-15-19-24(32-14-16-10-6-5-7-11-16)25-27(34-19)37-29(3,4)36-25/h5-13,19,24-27H,14-15H2,1-4H3/t19-,24-,25-,26?,27-/m1/s1.
What are the key properties of 3-[[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione?
3-[[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione has a molecular weight of 506.55 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methoxy]-2,2-dimethyl-3H-benzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 155569589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).