(4S,4aS,7aR,12bS)-4a,9-dihydroxy-4,12-dimethyl-2,3,4,7a-tetrahydro-1H-naphtho[1,8a-b][1]benzofuran-7-one

C18H20O4 — CID 138706462

IUPAC(4S,4aS,7aR,12bS)-4a,9-dihydroxy-4,12-dimethyl-2,3,4,7a-tetrahydro-1H-naphtho[1,8a-b][1]benzofuran-7-one
SMILESCc1ccc(O)c2c1[C@]13CCC[C@H](C)[C@]1(O)C=CC(=O)[C@@H]3O2
InChIInChI=1S/C18H20O4/c1-10-5-6-12(19)15-14(10)17-8-3-4-11(2)18(17,21)9-7-13(20)16(17)22-15/h5-7,9,11,16,19,21H,3-4,8H2,1-2H3/t11-,16-,17-,18+/m0/s1
InChIKeyPHLPCIRCDMUZGZ-ATEKPKPVSA-N
MW300.35 g/mol
LogP2.39
Rot. Bonds

About (4S,4aS,7aR,12bS)-4a,9-dihydroxy-4,12-dimethyl-2,3,4,7a-tetrahydro-1H-naphtho[1,8a-b][1]benzofuran-7-one

(4S,4aS,7aR,12bS)-4a,9-dihydroxy-4,12-dimethyl-2,3,4,7a-tetrahydro-1H-naphtho[1,8a-b][1]benzofuran-7-one (PubChem CID 138706462) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is (4S,4aS,7aR,12bS)-4a,9-dihydroxy-4,12-dimethyl-2,3,4,7a-tetrahydro-1H-naphtho[1,8a-b][1]benzofuran-7-one.

Molecular Properties

Compound Name(4S,4aS,7aR,12bS)-4a,9-dihydroxy-4,12-dimethyl-2,3,4,7a-tetrahydro-1H-naphtho[1,8a-b][1]benzofuran-7-one
PubChem CID138706462
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name(4S,4aS,7aR,12bS)-4a,9-dihydroxy-4,12-dimethyl-2,3,4,7a-tetrahydro-1H-naphtho[1,8a-b][1]benzofuran-7-one
SMILESCc1ccc(O)c2c1[C@]13CCC[C@H](C)[C@]1(O)C=CC(=O)[C@@H]3O2
InChIInChI=1S/C18H20O4/c1-10-5-6-12(19)15-14(10)17-8-3-4-11(2)18(17,21)9-7-13(20)16(17)22-15/h5-7,9,11,16,19,21H,3-4,8H2,1-2H3/t11-,16-,17-,18+/m0/s1
InChIKeyPHLPCIRCDMUZGZ-ATEKPKPVSA-N
XLogP2.39
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S,4aS,7aR,12bS)-4a,9-dihydroxy-4,12-dimethyl-2,3,4,7a-tetrahydro-1H-naphtho[1,8a-b][1]benzofuran-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,7aR,12bS)-4a,9-dihydroxy-4,12-dimethyl-2,3,4,7a-tetrahydro-1H-naphtho[1,8a-b][1]benzofuran-7-one?
The IUPAC name of (4S,4aS,7aR,12bS)-4a,9-dihydroxy-4,12-dimethyl-2,3,4,7a-tetrahydro-1H-naphtho[1,8a-b][1]benzofuran-7-one (CID 138706462) is (4S,4aS,7aR,12bS)-4a,9-dihydroxy-4,12-dimethyl-2,3,4,7a-tetrahydro-1H-naphtho[1,8a-b][1]benzofuran-7-one.
What is the SMILES notation for (4S,4aS,7aR,12bS)-4a,9-dihydroxy-4,12-dimethyl-2,3,4,7a-tetrahydro-1H-naphtho[1,8a-b][1]benzofuran-7-one?
The canonical SMILES for (4S,4aS,7aR,12bS)-4a,9-dihydroxy-4,12-dimethyl-2,3,4,7a-tetrahydro-1H-naphtho[1,8a-b][1]benzofuran-7-one is Cc1ccc(O)c2c1[C@]13CCC[C@H](C)[C@]1(O)C=CC(=O)[C@@H]3O2.
What is the InChIKey of (4S,4aS,7aR,12bS)-4a,9-dihydroxy-4,12-dimethyl-2,3,4,7a-tetrahydro-1H-naphtho[1,8a-b][1]benzofuran-7-one?
The InChIKey is PHLPCIRCDMUZGZ-ATEKPKPVSA-N. The full InChI is InChI=1S/C18H20O4/c1-10-5-6-12(19)15-14(10)17-8-3-4-11(2)18(17,21)9-7-13(20)16(17)22-15/h5-7,9,11,16,19,21H,3-4,8H2,1-2H3/t11-,16-,17-,18+/m0/s1.
What are the key properties of (4S,4aS,7aR,12bS)-4a,9-dihydroxy-4,12-dimethyl-2,3,4,7a-tetrahydro-1H-naphtho[1,8a-b][1]benzofuran-7-one?
(4S,4aS,7aR,12bS)-4a,9-dihydroxy-4,12-dimethyl-2,3,4,7a-tetrahydro-1H-naphtho[1,8a-b][1]benzofuran-7-one has a molecular weight of 300.35 g/mol, XLogP of 2.39, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,7aR,12bS)-4a,9-dihydroxy-4,12-dimethyl-2,3,4,7a-tetrahydro-1H-naphtho[1,8a-b][1]benzofuran-7-one is sourced from PubChem (CID 138706462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).