(4S,4aR,5S,7R,8aR)-4,7-dihydroxy-3-(hydroxymethyl)-4a,5-dimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one

C15H20O5 — CID 53466549

IUPAC(4S,4aR,5S,7R,8aR)-4,7-dihydroxy-3-(hydroxymethyl)-4a,5-dimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one
SMILESC[C@H]1C[C@@H](O)C[C@H]2C(=O)c3occ(CO)c3[C@@H](O)[C@]12C
InChIInChI=1S/C15H20O5/c1-7-3-9(17)4-10-12(18)13-11(8(5-16)6-20-13)14(19)15(7,10)2/h6-7,9-10,14,16-17,19H,3-5H2,1-2H3/t7-,9+,10-,14+,15+/m0/s1
InChIKeyLVMASFUXMANZSS-HTJAIIGDSA-N
MW280.32 g/mol
LogP1.41
Rot. Bonds1

About (4S,4aR,5S,7R,8aR)-4,7-dihydroxy-3-(hydroxymethyl)-4a,5-dimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one

(4S,4aR,5S,7R,8aR)-4,7-dihydroxy-3-(hydroxymethyl)-4a,5-dimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one (PubChem CID 53466549) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is (4S,4aR,5S,7R,8aR)-4,7-dihydroxy-3-(hydroxymethyl)-4a,5-dimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one.

Molecular Properties

Compound Name(4S,4aR,5S,7R,8aR)-4,7-dihydroxy-3-(hydroxymethyl)-4a,5-dimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one
PubChem CID53466549
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name(4S,4aR,5S,7R,8aR)-4,7-dihydroxy-3-(hydroxymethyl)-4a,5-dimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one
SMILESC[C@H]1C[C@@H](O)C[C@H]2C(=O)c3occ(CO)c3[C@@H](O)[C@]12C
InChIInChI=1S/C15H20O5/c1-7-3-9(17)4-10-12(18)13-11(8(5-16)6-20-13)14(19)15(7,10)2/h6-7,9-10,14,16-17,19H,3-5H2,1-2H3/t7-,9+,10-,14+,15+/m0/s1
InChIKeyLVMASFUXMANZSS-HTJAIIGDSA-N
XLogP1.41
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (4S,4aR,5S,7R,8aR)-4,7-dihydroxy-3-(hydroxymethyl)-4a,5-dimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,7R,8aR)-4,7-dihydroxy-3-(hydroxymethyl)-4a,5-dimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one?
The IUPAC name of (4S,4aR,5S,7R,8aR)-4,7-dihydroxy-3-(hydroxymethyl)-4a,5-dimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one (CID 53466549) is (4S,4aR,5S,7R,8aR)-4,7-dihydroxy-3-(hydroxymethyl)-4a,5-dimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one.
What is the SMILES notation for (4S,4aR,5S,7R,8aR)-4,7-dihydroxy-3-(hydroxymethyl)-4a,5-dimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one?
The canonical SMILES for (4S,4aR,5S,7R,8aR)-4,7-dihydroxy-3-(hydroxymethyl)-4a,5-dimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one is C[C@H]1C[C@@H](O)C[C@H]2C(=O)c3occ(CO)c3[C@@H](O)[C@]12C.
What is the InChIKey of (4S,4aR,5S,7R,8aR)-4,7-dihydroxy-3-(hydroxymethyl)-4a,5-dimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one?
The InChIKey is LVMASFUXMANZSS-HTJAIIGDSA-N. The full InChI is InChI=1S/C15H20O5/c1-7-3-9(17)4-10-12(18)13-11(8(5-16)6-20-13)14(19)15(7,10)2/h6-7,9-10,14,16-17,19H,3-5H2,1-2H3/t7-,9+,10-,14+,15+/m0/s1.
What are the key properties of (4S,4aR,5S,7R,8aR)-4,7-dihydroxy-3-(hydroxymethyl)-4a,5-dimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one?
(4S,4aR,5S,7R,8aR)-4,7-dihydroxy-3-(hydroxymethyl)-4a,5-dimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one has a molecular weight of 280.32 g/mol, XLogP of 1.41, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,7R,8aR)-4,7-dihydroxy-3-(hydroxymethyl)-4a,5-dimethyl-4,5,6,7,8,8a-hexahydrobenzo[f][1]benzofuran-9-one is sourced from PubChem (CID 53466549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).