(3aR,9R,9aR)-9-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-8,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-2-one

C19H28O5 — CID 102509017

IUPAC(3aR,9R,9aR)-9-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-8,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-2-one
SMILESCC1(C)COC(C[C@@H]2C(C)(C)CC=C3CO[C@@H]4CC(=O)O[C@@]324)OC1
InChIInChI=1S/C19H28O5/c1-17(2)10-22-16(23-11-17)7-13-18(3,4)6-5-12-9-21-14-8-15(20)24-19(12,13)14/h5,13-14,16H,6-11H2,1-4H3/t13-,14-,19+/m1/s1
InChIKeySORDAFJNLCNWKG-LPMFXHHGSA-N
MW336.43 g/mol
LogP2.83
Rot. Bonds2

About (3aR,9R,9aR)-9-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-8,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-2-one

(3aR,9R,9aR)-9-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-8,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-2-one (PubChem CID 102509017) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is (3aR,9R,9aR)-9-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-8,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-2-one.

Molecular Properties

Compound Name(3aR,9R,9aR)-9-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-8,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-2-one
PubChem CID102509017
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name(3aR,9R,9aR)-9-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-8,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-2-one
SMILESCC1(C)COC(C[C@@H]2C(C)(C)CC=C3CO[C@@H]4CC(=O)O[C@@]324)OC1
InChIInChI=1S/C19H28O5/c1-17(2)10-22-16(23-11-17)7-13-18(3,4)6-5-12-9-21-14-8-15(20)24-19(12,13)14/h5,13-14,16H,6-11H2,1-4H3/t13-,14-,19+/m1/s1
InChIKeySORDAFJNLCNWKG-LPMFXHHGSA-N
XLogP2.83
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,9R,9aR)-9-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-8,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-2-one with MolForge

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Related Compounds

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CID 101635449
[(1R,4S,10R,12S,13S,16S,21S,22S,23R)-3,6,7,17,22-pentamethyl-8,19-dioxo-5,11,24-trioxahexacyclo[19.2.1.04,10.04,13.013,23.016,22]tetracosa-2,6,17-trien-12-yl] acetate
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methyl (1S,4S,8R,10S,11S,14S)-11-ethyl-12-oxo-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-diene-5-carboxylate
CID 95790359
(1E,4S,5R,8S,13R,16S,19R,21S,22R)-8-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-21-methoxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one
CID 145966755
(1S,4S,8R,10R,11R,14S)-11-acetyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-dien-12-one
CID 100936158
Brevione E
CID 139588445
(1E,4S,5R,8S,13R,16S,19R,21S,22R)-21-hydroperoxy-8-hydroxy-5,19-dimethyl-15,18,20-trioxapentacyclo[14.5.1.04,13.05,10.019,22]docosa-1,10-dien-14-one
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(1S,4S,8R,10S,11R,14S)-11-acetyl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-7,9,13-trioxatetracyclo[6.5.1.01,10.04,14]tetradeca-2,5-dien-12-one
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Qmakrakfoxpiqg-nfotxucksa-
CID 11288487

Frequently Asked Questions

What is the IUPAC name of (3aR,9R,9aR)-9-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-8,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-2-one?
The IUPAC name of (3aR,9R,9aR)-9-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-8,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-2-one (CID 102509017) is (3aR,9R,9aR)-9-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-8,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-2-one.
What is the SMILES notation for (3aR,9R,9aR)-9-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-8,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-2-one?
The canonical SMILES for (3aR,9R,9aR)-9-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-8,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-2-one is CC1(C)COC(C[C@@H]2C(C)(C)CC=C3CO[C@@H]4CC(=O)O[C@@]324)OC1.
What is the InChIKey of (3aR,9R,9aR)-9-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-8,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-2-one?
The InChIKey is SORDAFJNLCNWKG-LPMFXHHGSA-N. The full InChI is InChI=1S/C19H28O5/c1-17(2)10-22-16(23-11-17)7-13-18(3,4)6-5-12-9-21-14-8-15(20)24-19(12,13)14/h5,13-14,16H,6-11H2,1-4H3/t13-,14-,19+/m1/s1.
What are the key properties of (3aR,9R,9aR)-9-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-8,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-2-one?
(3aR,9R,9aR)-9-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-8,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-2-one has a molecular weight of 336.43 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9R,9aR)-9-[(5,5-dimethyl-1,3-dioxan-2-yl)methyl]-8,8-dimethyl-3a,5,7,9-tetrahydro-3H-furo[2,3-i][2]benzofuran-2-one is sourced from PubChem (CID 102509017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).