(4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,5-dione

C14H16O4 — CID 71573616

IUPAC(4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,5-dione
SMILESCC1=C2C[C@H]3C(=O)C=C[C@H](O)[C@]3(C)C[C@@H]2OC1=O
InChIInChI=1S/C14H16O4/c1-7-8-5-9-10(15)3-4-12(16)14(9,2)6-11(8)18-13(7)17/h3-4,9,11-12,16H,5-6H2,1-2H3/t9-,11-,12-,14+/m0/s1
InChIKeyMSXAYWSJIMYMQW-QVSJOPQTSA-N
MW248.28 g/mol
LogP1.14
Rot. Bonds

About (4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,5-dione

(4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,5-dione (PubChem CID 71573616) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is (4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,5-dione.

Molecular Properties

Compound Name(4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,5-dione
PubChem CID71573616
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Name(4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,5-dione
SMILESCC1=C2C[C@H]3C(=O)C=C[C@H](O)[C@]3(C)C[C@@H]2OC1=O
InChIInChI=1S/C14H16O4/c1-7-8-5-9-10(15)3-4-12(16)14(9,2)6-11(8)18-13(7)17/h3-4,9,11-12,16H,5-6H2,1-2H3/t9-,11-,12-,14+/m0/s1
InChIKeyMSXAYWSJIMYMQW-QVSJOPQTSA-N
XLogP1.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,5-dione?
The IUPAC name of (4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,5-dione (CID 71573616) is (4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,5-dione.
What is the SMILES notation for (4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,5-dione?
The canonical SMILES for (4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,5-dione is CC1=C2C[C@H]3C(=O)C=C[C@H](O)[C@]3(C)C[C@@H]2OC1=O.
What is the InChIKey of (4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,5-dione?
The InChIKey is MSXAYWSJIMYMQW-QVSJOPQTSA-N. The full InChI is InChI=1S/C14H16O4/c1-7-8-5-9-10(15)3-4-12(16)14(9,2)6-11(8)18-13(7)17/h3-4,9,11-12,16H,5-6H2,1-2H3/t9-,11-,12-,14+/m0/s1.
What are the key properties of (4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,5-dione?
(4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,5-dione has a molecular weight of 248.28 g/mol, XLogP of 1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8S,8aR,9aS)-8-hydroxy-3,8a-dimethyl-4a,8,9,9a-tetrahydro-4H-benzo[f][1]benzofuran-2,5-dione is sourced from PubChem (CID 71573616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).