(3aS,6aR,7R,8S,10aR)-7-[2-(furan-3-yl)ethyl]-3a-hydroxy-7,8-dimethyl-6,6a,8,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione

C20H24O5 — CID 162955576

IUPAC(3aS,6aR,7R,8S,10aR)-7-[2-(furan-3-yl)ethyl]-3a-hydroxy-7,8-dimethyl-6,6a,8,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione
SMILESC[C@@H]1C(=O)C[C@@]23COC(=O)[C@]2(O)C=CC[C@@H]3[C@@]1(C)CCc1ccoc1
InChIInChI=1S/C20H24O5/c1-13-15(21)10-19-12-25-17(22)20(19,23)7-3-4-16(19)18(13,2)8-5-14-6-9-24-11-14/h3,6-7,9,11,13,16,23H,4-5,8,10,12H2,1-2H3/t13-,16-,18+,19+,20-/m1/s1
InChIKeyZSAXQVPCWVATOG-PPOOEBMNSA-N
MW344.41 g/mol
LogP2.68
Rot. Bonds3

About (3aS,6aR,7R,8S,10aR)-7-[2-(furan-3-yl)ethyl]-3a-hydroxy-7,8-dimethyl-6,6a,8,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione

(3aS,6aR,7R,8S,10aR)-7-[2-(furan-3-yl)ethyl]-3a-hydroxy-7,8-dimethyl-6,6a,8,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione (PubChem CID 162955576) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (3aS,6aR,7R,8S,10aR)-7-[2-(furan-3-yl)ethyl]-3a-hydroxy-7,8-dimethyl-6,6a,8,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione.

Molecular Properties

Compound Name(3aS,6aR,7R,8S,10aR)-7-[2-(furan-3-yl)ethyl]-3a-hydroxy-7,8-dimethyl-6,6a,8,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione
PubChem CID162955576
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(3aS,6aR,7R,8S,10aR)-7-[2-(furan-3-yl)ethyl]-3a-hydroxy-7,8-dimethyl-6,6a,8,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione
SMILESC[C@@H]1C(=O)C[C@@]23COC(=O)[C@]2(O)C=CC[C@@H]3[C@@]1(C)CCc1ccoc1
InChIInChI=1S/C20H24O5/c1-13-15(21)10-19-12-25-17(22)20(19,23)7-3-4-16(19)18(13,2)8-5-14-6-9-24-11-14/h3,6-7,9,11,13,16,23H,4-5,8,10,12H2,1-2H3/t13-,16-,18+,19+,20-/m1/s1
InChIKeyZSAXQVPCWVATOG-PPOOEBMNSA-N
XLogP2.68
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6aR,7R,8S,10aS)-7-[2-(furan-3-yl)ethyl]-7,8-dimethyl-1,5,6,6a,8,10-hexahydrobenzo[d][2]benzofuran-3,9-dione
CID 14262615
5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione
CID 13120896
(3aS,5'R,6aR,7S,8S,9R,10aR)-5'-(furan-3-yl)-3a,9-dihydroxy-8-methylspiro[1,6,6a,8,9,10-hexahydrobenzo[d][2]benzofuran-7,3'-oxolane]-2',3-dione
CID 162846544
(3S,4R,4aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-1,3,5,6,7,8a-hexahydronaphthalen-2-one
CID 24867649
(1S,6R,7R,13R)-7-[2-(furan-3-yl)ethyl]-2,13-dimethyl-9-oxatricyclo[5.3.3.01,6]tridec-2-ene-4,10-dione
CID 11232710
7-[2-(furan-3-yl)ethyl]-9-hydroxy-7,8-dimethyl-5,6,6a,8,9,10-hexahydro-1H-benzo[d][2]benzofuran-3-one
CID 14262616
(1S,4S,8R,9R,10S,12R)-9-[2-(furan-3-yl)ethyl]-9-hydroxy-4,8,10-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
CID 162845938
(2R,3S,4S,4aS,7S,8S,8aR)-8-[2-(furan-3-yl)ethyl]-4a,7,8-trimethylspiro[2,3,5,6,7,8a-hexahydro-1H-naphthalene-4,2'-oxirane]-2,3-diol
CID 163060071
(1R,4S,5S,8R,9S,10R,12R)-9-[2-(furan-3-yl)ethyl]-5-hydroxy-9,10,12-trimethyl-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
CID 162916213
[(3S,4R,4aR,5R,7S,8R,8aR)-3-acetyloxy-8-[2-(furan-3-yl)ethyl]-5-hydroxy-7,8-dimethyl-6-oxospiro[1,2,3,5,7,8a-hexahydronaphthalene-4,2'-oxirane]-4a-yl]methyl acetate
CID 14845536
5-[2-(furan-3-yl)ethyl]-4-hydroxy-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
CID 85300785
[(2R,3R,4R,4aR,7R,8S,8aR)-8-[2-(furan-3-yl)ethyl]-3,4-dihydroxy-4,4a,7,8-tetramethyl-2,3,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
CID 162871015

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR,7R,8S,10aR)-7-[2-(furan-3-yl)ethyl]-3a-hydroxy-7,8-dimethyl-6,6a,8,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione?
The IUPAC name of (3aS,6aR,7R,8S,10aR)-7-[2-(furan-3-yl)ethyl]-3a-hydroxy-7,8-dimethyl-6,6a,8,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione (CID 162955576) is (3aS,6aR,7R,8S,10aR)-7-[2-(furan-3-yl)ethyl]-3a-hydroxy-7,8-dimethyl-6,6a,8,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione.
What is the SMILES notation for (3aS,6aR,7R,8S,10aR)-7-[2-(furan-3-yl)ethyl]-3a-hydroxy-7,8-dimethyl-6,6a,8,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione?
The canonical SMILES for (3aS,6aR,7R,8S,10aR)-7-[2-(furan-3-yl)ethyl]-3a-hydroxy-7,8-dimethyl-6,6a,8,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione is C[C@@H]1C(=O)C[C@@]23COC(=O)[C@]2(O)C=CC[C@@H]3[C@@]1(C)CCc1ccoc1.
What is the InChIKey of (3aS,6aR,7R,8S,10aR)-7-[2-(furan-3-yl)ethyl]-3a-hydroxy-7,8-dimethyl-6,6a,8,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione?
The InChIKey is ZSAXQVPCWVATOG-PPOOEBMNSA-N. The full InChI is InChI=1S/C20H24O5/c1-13-15(21)10-19-12-25-17(22)20(19,23)7-3-4-16(19)18(13,2)8-5-14-6-9-24-11-14/h3,6-7,9,11,13,16,23H,4-5,8,10,12H2,1-2H3/t13-,16-,18+,19+,20-/m1/s1.
What are the key properties of (3aS,6aR,7R,8S,10aR)-7-[2-(furan-3-yl)ethyl]-3a-hydroxy-7,8-dimethyl-6,6a,8,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione?
(3aS,6aR,7R,8S,10aR)-7-[2-(furan-3-yl)ethyl]-3a-hydroxy-7,8-dimethyl-6,6a,8,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione has a molecular weight of 344.41 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR,7R,8S,10aR)-7-[2-(furan-3-yl)ethyl]-3a-hydroxy-7,8-dimethyl-6,6a,8,10-tetrahydro-1H-benzo[d][2]benzofuran-3,9-dione is sourced from PubChem (CID 162955576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).