(2R,10R)-2-ethoxy-10-(hydroxymethyl)-6,6a-dimethyl-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-9-one

C17H28O4 — CID 134946014

IUPAC(2R,10R)-2-ethoxy-10-(hydroxymethyl)-6,6a-dimethyl-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-9-one
SMILESCCO[C@H]1CC23C(CCC(C)C2(C)CCC(=O)[C@H]3CO)O1
InChIInChI=1S/C17H28O4/c1-4-20-15-9-17-12(10-18)13(19)7-8-16(17,3)11(2)5-6-14(17)21-15/h11-12,14-15,18H,4-10H2,1-3H3/t11?,12-,14?,15-,16?,17?/m1/s1
InChIKeyODTGKXINDIZWSV-JHHYLNLQSA-N
MW296.41 g/mol
LogP2.53
Rot. Bonds3

About (2R,10R)-2-ethoxy-10-(hydroxymethyl)-6,6a-dimethyl-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-9-one

(2R,10R)-2-ethoxy-10-(hydroxymethyl)-6,6a-dimethyl-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-9-one (PubChem CID 134946014) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is (2R,10R)-2-ethoxy-10-(hydroxymethyl)-6,6a-dimethyl-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-9-one.

Molecular Properties

Compound Name(2R,10R)-2-ethoxy-10-(hydroxymethyl)-6,6a-dimethyl-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-9-one
PubChem CID134946014
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(2R,10R)-2-ethoxy-10-(hydroxymethyl)-6,6a-dimethyl-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-9-one
SMILESCCO[C@H]1CC23C(CCC(C)C2(C)CCC(=O)[C@H]3CO)O1
InChIInChI=1S/C17H28O4/c1-4-20-15-9-17-12(10-18)13(19)7-8-16(17,3)11(2)5-6-14(17)21-15/h11-12,14-15,18H,4-10H2,1-3H3/t11?,12-,14?,15-,16?,17?/m1/s1
InChIKeyODTGKXINDIZWSV-JHHYLNLQSA-N
XLogP2.53
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R,10R)-2-ethoxy-10-(hydroxymethyl)-6,6a-dimethyl-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-9-one with MolForge

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Related Compounds

Taraxacolide 1-O-b-D-glucopyranoside
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CID 13864723
[(3S,3aR,3bR,4R,5aS,9aS,9bR,11aR)-3-hydroxy-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate
CID 163045777
(3R,3aS,5aR,6R,9S,9aS,9bS)-6-Hydroxy-3,5a,9-trimethyloctahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione
CID 101596915
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CID 13864721
Naphtho[1,2-b]furan-2,8(3H,4H)-dione, 6-(I(2)-D-glucopyranosyloxy)octahydro-3,5a,9-trimethyl-, [3S-(3I+/-,3aI+/-,5aI(2),6I(2),9I+/-,9aI+/-,9bI(2))]-
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(1R,4aR,6S,8aS)-1-((1,3-dioxolan-2-yl)methyl)-6-hydroxy-5,5,8a-trimethyloctahydronaphthalen-2(1H)-one
CID 127054592
1-[(2R,3aS,6R,6aS,9R,10R,10aS)-2-ethoxy-6,6a,9-trimethyl-1,2,3a,4,5,6,7,8,9,10-decahydrobenzo[d][1]benzofuran-10-yl]ethanone
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(2R)-2-ethoxy-6,6a-dimethyl-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-9-one
CID 134965154

Frequently Asked Questions

What is the IUPAC name of (2R,10R)-2-ethoxy-10-(hydroxymethyl)-6,6a-dimethyl-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-9-one?
The IUPAC name of (2R,10R)-2-ethoxy-10-(hydroxymethyl)-6,6a-dimethyl-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-9-one (CID 134946014) is (2R,10R)-2-ethoxy-10-(hydroxymethyl)-6,6a-dimethyl-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-9-one.
What is the SMILES notation for (2R,10R)-2-ethoxy-10-(hydroxymethyl)-6,6a-dimethyl-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-9-one?
The canonical SMILES for (2R,10R)-2-ethoxy-10-(hydroxymethyl)-6,6a-dimethyl-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-9-one is CCO[C@H]1CC23C(CCC(C)C2(C)CCC(=O)[C@H]3CO)O1.
What is the InChIKey of (2R,10R)-2-ethoxy-10-(hydroxymethyl)-6,6a-dimethyl-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-9-one?
The InChIKey is ODTGKXINDIZWSV-JHHYLNLQSA-N. The full InChI is InChI=1S/C17H28O4/c1-4-20-15-9-17-12(10-18)13(19)7-8-16(17,3)11(2)5-6-14(17)21-15/h11-12,14-15,18H,4-10H2,1-3H3/t11?,12-,14?,15-,16?,17?/m1/s1.
What are the key properties of (2R,10R)-2-ethoxy-10-(hydroxymethyl)-6,6a-dimethyl-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-9-one?
(2R,10R)-2-ethoxy-10-(hydroxymethyl)-6,6a-dimethyl-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-9-one has a molecular weight of 296.41 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,10R)-2-ethoxy-10-(hydroxymethyl)-6,6a-dimethyl-2,3a,4,5,6,7,8,10-octahydro-1H-benzo[d][1]benzofuran-9-one is sourced from PubChem (CID 134946014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).