2-[(5aR,9S,9aS)-6-(2-hydroxyethoxy)-4-methoxy-9-(2-oxoethyl)-8,9-dihydro-5aH-dibenzofuran-9a-yl]ethyl 2,2-dimethylpropanoate

C24H32O7 — CID 101113726

IUPAC2-[(5aR,9S,9aS)-6-(2-hydroxyethoxy)-4-methoxy-9-(2-oxoethyl)-8,9-dihydro-5aH-dibenzofuran-9a-yl]ethyl 2,2-dimethylpropanoate
SMILESCOc1cccc2c1O[C@H]1C(OCCO)=CC[C@@H](CC=O)[C@@]21CCOC(=O)C(C)(C)C
InChIInChI=1S/C24H32O7/c1-23(2,3)22(27)30-14-11-24-16(10-12-25)8-9-19(29-15-13-26)21(24)31-20-17(24)6-5-7-18(20)28-4/h5-7,9,12,16,21,26H,8,10-11,13-15H2,1-4H3/t16-,21-,24-/m0/s1
InChIKeyCLOIJNBJINNBDP-SWDVRCMSSA-N
MW432.51 g/mol
LogP3.18
Rot. Bonds9

About 2-[(5aR,9S,9aS)-6-(2-hydroxyethoxy)-4-methoxy-9-(2-oxoethyl)-8,9-dihydro-5aH-dibenzofuran-9a-yl]ethyl 2,2-dimethylpropanoate

2-[(5aR,9S,9aS)-6-(2-hydroxyethoxy)-4-methoxy-9-(2-oxoethyl)-8,9-dihydro-5aH-dibenzofuran-9a-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 101113726) has the molecular formula C24H32O7 and a molecular weight of 432.51 g/mol. Its IUPAC name is 2-[(5aR,9S,9aS)-6-(2-hydroxyethoxy)-4-methoxy-9-(2-oxoethyl)-8,9-dihydro-5aH-dibenzofuran-9a-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(5aR,9S,9aS)-6-(2-hydroxyethoxy)-4-methoxy-9-(2-oxoethyl)-8,9-dihydro-5aH-dibenzofuran-9a-yl]ethyl 2,2-dimethylpropanoate
PubChem CID101113726
Molecular FormulaC24H32O7
Molecular Weight432.51 g/mol
Exact Mass432.21
IUPAC Name2-[(5aR,9S,9aS)-6-(2-hydroxyethoxy)-4-methoxy-9-(2-oxoethyl)-8,9-dihydro-5aH-dibenzofuran-9a-yl]ethyl 2,2-dimethylpropanoate
SMILESCOc1cccc2c1O[C@H]1C(OCCO)=CC[C@@H](CC=O)[C@@]21CCOC(=O)C(C)(C)C
InChIInChI=1S/C24H32O7/c1-23(2,3)22(27)30-14-11-24-16(10-12-25)8-9-19(29-15-13-26)21(24)31-20-17(24)6-5-7-18(20)28-4/h5-7,9,12,16,21,26H,8,10-11,13-15H2,1-4H3/t16-,21-,24-/m0/s1
InChIKeyCLOIJNBJINNBDP-SWDVRCMSSA-N
XLogP3.18
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(5aR,9S,9aS)-6-(2-hydroxyethoxy)-4-methoxy-9-(2-oxoethyl)-8,9-dihydro-5aH-dibenzofuran-9a-yl]ethyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

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CID 71209865
[(3S,4aS,9bR)-6-methoxy-9b-[(Z)-2-methoxyethenyl]-2,3,4,4a-tetrahydro-1H-dibenzofuran-3-yl]oxy-tert-butyl-dimethylsilane
CID 11200139
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CID 88967899
[5-(4-bromophenyl)-6-oxo-2,3-dihydropyran-2-yl]methyl 2,2-dimethylpropanoate
CID 24773321
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2-(2-methoxyphenoxy)ethyl carbamate
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Frequently Asked Questions

What is the IUPAC name of 2-[(5aR,9S,9aS)-6-(2-hydroxyethoxy)-4-methoxy-9-(2-oxoethyl)-8,9-dihydro-5aH-dibenzofuran-9a-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(5aR,9S,9aS)-6-(2-hydroxyethoxy)-4-methoxy-9-(2-oxoethyl)-8,9-dihydro-5aH-dibenzofuran-9a-yl]ethyl 2,2-dimethylpropanoate (CID 101113726) is 2-[(5aR,9S,9aS)-6-(2-hydroxyethoxy)-4-methoxy-9-(2-oxoethyl)-8,9-dihydro-5aH-dibenzofuran-9a-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(5aR,9S,9aS)-6-(2-hydroxyethoxy)-4-methoxy-9-(2-oxoethyl)-8,9-dihydro-5aH-dibenzofuran-9a-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(5aR,9S,9aS)-6-(2-hydroxyethoxy)-4-methoxy-9-(2-oxoethyl)-8,9-dihydro-5aH-dibenzofuran-9a-yl]ethyl 2,2-dimethylpropanoate is COc1cccc2c1O[C@H]1C(OCCO)=CC[C@@H](CC=O)[C@@]21CCOC(=O)C(C)(C)C.
What is the InChIKey of 2-[(5aR,9S,9aS)-6-(2-hydroxyethoxy)-4-methoxy-9-(2-oxoethyl)-8,9-dihydro-5aH-dibenzofuran-9a-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is CLOIJNBJINNBDP-SWDVRCMSSA-N. The full InChI is InChI=1S/C24H32O7/c1-23(2,3)22(27)30-14-11-24-16(10-12-25)8-9-19(29-15-13-26)21(24)31-20-17(24)6-5-7-18(20)28-4/h5-7,9,12,16,21,26H,8,10-11,13-15H2,1-4H3/t16-,21-,24-/m0/s1.
What are the key properties of 2-[(5aR,9S,9aS)-6-(2-hydroxyethoxy)-4-methoxy-9-(2-oxoethyl)-8,9-dihydro-5aH-dibenzofuran-9a-yl]ethyl 2,2-dimethylpropanoate?
2-[(5aR,9S,9aS)-6-(2-hydroxyethoxy)-4-methoxy-9-(2-oxoethyl)-8,9-dihydro-5aH-dibenzofuran-9a-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 432.51 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5aR,9S,9aS)-6-(2-hydroxyethoxy)-4-methoxy-9-(2-oxoethyl)-8,9-dihydro-5aH-dibenzofuran-9a-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 101113726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).