(2S,3aR,9aS)-2-(2-hydroxypropan-2-yl)-9a-(3-methylbut-2-enyl)-3,3a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione

C20H24O4 — CID 163043953

IUPAC(2S,3aR,9aS)-2-(2-hydroxypropan-2-yl)-9a-(3-methylbut-2-enyl)-3,3a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione
SMILESCC(C)=CC[C@]12O[C@H](C(C)(C)O)C[C@H]1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H24O4/c1-12(2)9-10-20-15(11-16(24-20)19(3,4)23)17(21)13-7-5-6-8-14(13)18(20)22/h5-9,15-16,23H,10-11H2,1-4H3/t15-,16-,20-/m0/s1
InChIKeyMRHRLPQBVGIOOL-FTRWYGJKSA-N
MW328.41 g/mol
LogP3.34
Rot. Bonds3

About (2S,3aR,9aS)-2-(2-hydroxypropan-2-yl)-9a-(3-methylbut-2-enyl)-3,3a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione

(2S,3aR,9aS)-2-(2-hydroxypropan-2-yl)-9a-(3-methylbut-2-enyl)-3,3a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione (PubChem CID 163043953) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (2S,3aR,9aS)-2-(2-hydroxypropan-2-yl)-9a-(3-methylbut-2-enyl)-3,3a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name(2S,3aR,9aS)-2-(2-hydroxypropan-2-yl)-9a-(3-methylbut-2-enyl)-3,3a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione
PubChem CID163043953
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(2S,3aR,9aS)-2-(2-hydroxypropan-2-yl)-9a-(3-methylbut-2-enyl)-3,3a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione
SMILESCC(C)=CC[C@]12O[C@H](C(C)(C)O)C[C@H]1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H24O4/c1-12(2)9-10-20-15(11-16(24-20)19(3,4)23)17(21)13-7-5-6-8-14(13)18(20)22/h5-9,15-16,23H,10-11H2,1-4H3/t15-,16-,20-/m0/s1
InChIKeyMRHRLPQBVGIOOL-FTRWYGJKSA-N
XLogP3.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Naphtho[2,3-b]furan-4,9-dione, 2-acetyl-3a,9a-dihydro-
CID 91971765
Naphtho[2,3-b]furan-4,9-dione, 2,3-dihydro-2-(1-hydroxy-1-methylethyl)-
CID 512958
2,3-Bis(methylethoxy)-2,3-dihydroxy-2,3-dihydronaphthalene-1,4-dione
CID 4999443
3-Hydroxy-2-methyl-3-phytyl-2,3-dihydro-1,4-naphthoquinone
CID 5280540
7a-Hydroxymethyl-1a-(3,7,11,15-tetramethyl-hexadec-2-enyl)-1a,7a-dihydro-1-oxa-cyclopropa[b]naphthalene-2,7-dione
CID 15927133
(2R,3aR,9R,9aR)-9-hydroxy-2-(2-hydroxypropan-2-yl)-3,3a,9,9a-tetrahydro-2H-benzo[f][1]benzofuran-4-one
CID 10587557
Stenocarpoquinone B
CID 44423355
(2S,3aR,9R,9aS)-3a,9-dihydroxy-2-(2-hydroxypropan-2-yl)-2,3,9,9a-tetrahydrobenzo[f][1]benzofuran-4-one
CID 16737081
(2S,3aS,9R,9aR)-9-hydroxy-2-(2-hydroxypropan-2-yl)-3,3a,9,9a-tetrahydro-2H-benzo[f][1]benzofuran-4-one
CID 16737083
1a-(1-Hydroxy-3,7,11,15-tetramethyl-hexadecyl)-7a-methyl-1a,7a-dihydro-1-oxa-cyclopropa[b]naphthalene-2,7-dione
CID 44295816
1a-(1-Hydroxy-3,7,11,15-tetramethyl-hexadec-2-enyl)-7a-methyl-1a,7a-dihydro-1-oxa-cyclopropa[b]naphthalene-2,7-dione
CID 44295873
(2R,3aS,9aR)-2-(2-hydroxypropan-2-yl)-9a-(3-methylbut-2-enyl)-3,3a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione
CID 10544262

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,9aS)-2-(2-hydroxypropan-2-yl)-9a-(3-methylbut-2-enyl)-3,3a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione?
The IUPAC name of (2S,3aR,9aS)-2-(2-hydroxypropan-2-yl)-9a-(3-methylbut-2-enyl)-3,3a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione (CID 163043953) is (2S,3aR,9aS)-2-(2-hydroxypropan-2-yl)-9a-(3-methylbut-2-enyl)-3,3a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for (2S,3aR,9aS)-2-(2-hydroxypropan-2-yl)-9a-(3-methylbut-2-enyl)-3,3a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for (2S,3aR,9aS)-2-(2-hydroxypropan-2-yl)-9a-(3-methylbut-2-enyl)-3,3a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione is CC(C)=CC[C@]12O[C@H](C(C)(C)O)C[C@H]1C(=O)c1ccccc1C2=O.
What is the InChIKey of (2S,3aR,9aS)-2-(2-hydroxypropan-2-yl)-9a-(3-methylbut-2-enyl)-3,3a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione?
The InChIKey is MRHRLPQBVGIOOL-FTRWYGJKSA-N. The full InChI is InChI=1S/C20H24O4/c1-12(2)9-10-20-15(11-16(24-20)19(3,4)23)17(21)13-7-5-6-8-14(13)18(20)22/h5-9,15-16,23H,10-11H2,1-4H3/t15-,16-,20-/m0/s1.
What are the key properties of (2S,3aR,9aS)-2-(2-hydroxypropan-2-yl)-9a-(3-methylbut-2-enyl)-3,3a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione?
(2S,3aR,9aS)-2-(2-hydroxypropan-2-yl)-9a-(3-methylbut-2-enyl)-3,3a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione has a molecular weight of 328.41 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,9aS)-2-(2-hydroxypropan-2-yl)-9a-(3-methylbut-2-enyl)-3,3a-dihydro-2H-benzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 163043953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).