(4S,4aR,5S,6S,6aR,7S,10aR,10bS)-7-acetyl-5,6-dihydroxy-4-methoxy-7,10a-dimethyl-1,4,4a,5,6,6a,8,9,10,10b-decahydrobenzo[f]isochromen-2-one

C18H28O6 — CID 59890777

IUPAC(4S,4aR,5S,6S,6aR,7S,10aR,10bS)-7-acetyl-5,6-dihydroxy-4-methoxy-7,10a-dimethyl-1,4,4a,5,6,6a,8,9,10,10b-decahydrobenzo[f]isochromen-2-one
SMILESCO[C@H]1OC(=O)C[C@H]2[C@@H]1[C@H](O)[C@@H](O)[C@@H]1[C@]2(C)CCC[C@]1(C)C(C)=O
InChIInChI=1S/C18H28O6/c1-9(19)17(2)6-5-7-18(3)10-8-11(20)24-16(23-4)12(10)13(21)14(22)15(17)18/h10,12-16,21-22H,5-8H2,1-4H3/t10-,12+,13-,14+,15-,16-,17+,18+/m0/s1
InChIKeyMKVBQEMEMIPYES-AIAXJWQJSA-N
MW340.42 g/mol
LogP1.28
Rot. Bonds2

About (4S,4aR,5S,6S,6aR,7S,10aR,10bS)-7-acetyl-5,6-dihydroxy-4-methoxy-7,10a-dimethyl-1,4,4a,5,6,6a,8,9,10,10b-decahydrobenzo[f]isochromen-2-one

(4S,4aR,5S,6S,6aR,7S,10aR,10bS)-7-acetyl-5,6-dihydroxy-4-methoxy-7,10a-dimethyl-1,4,4a,5,6,6a,8,9,10,10b-decahydrobenzo[f]isochromen-2-one (PubChem CID 59890777) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is (4S,4aR,5S,6S,6aR,7S,10aR,10bS)-7-acetyl-5,6-dihydroxy-4-methoxy-7,10a-dimethyl-1,4,4a,5,6,6a,8,9,10,10b-decahydrobenzo[f]isochromen-2-one.

Molecular Properties

Compound Name(4S,4aR,5S,6S,6aR,7S,10aR,10bS)-7-acetyl-5,6-dihydroxy-4-methoxy-7,10a-dimethyl-1,4,4a,5,6,6a,8,9,10,10b-decahydrobenzo[f]isochromen-2-one
PubChem CID59890777
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Name(4S,4aR,5S,6S,6aR,7S,10aR,10bS)-7-acetyl-5,6-dihydroxy-4-methoxy-7,10a-dimethyl-1,4,4a,5,6,6a,8,9,10,10b-decahydrobenzo[f]isochromen-2-one
SMILESCO[C@H]1OC(=O)C[C@H]2[C@@H]1[C@H](O)[C@@H](O)[C@@H]1[C@]2(C)CCC[C@]1(C)C(C)=O
InChIInChI=1S/C18H28O6/c1-9(19)17(2)6-5-7-18(3)10-8-11(20)24-16(23-4)12(10)13(21)14(22)15(17)18/h10,12-16,21-22H,5-8H2,1-4H3/t10-,12+,13-,14+,15-,16-,17+,18+/m0/s1
InChIKeyMKVBQEMEMIPYES-AIAXJWQJSA-N
XLogP1.28
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4S,4aR,5S,6S,6aR,7S,10aR,10bS)-7-acetyl-5,6-dihydroxy-4-methoxy-7,10a-dimethyl-1,4,4a,5,6,6a,8,9,10,10b-decahydrobenzo[f]isochromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,6S,6aR,7S,10aR,10bS)-7-acetyl-5,6-dihydroxy-4-methoxy-7,10a-dimethyl-1,4,4a,5,6,6a,8,9,10,10b-decahydrobenzo[f]isochromen-2-one?
The IUPAC name of (4S,4aR,5S,6S,6aR,7S,10aR,10bS)-7-acetyl-5,6-dihydroxy-4-methoxy-7,10a-dimethyl-1,4,4a,5,6,6a,8,9,10,10b-decahydrobenzo[f]isochromen-2-one (CID 59890777) is (4S,4aR,5S,6S,6aR,7S,10aR,10bS)-7-acetyl-5,6-dihydroxy-4-methoxy-7,10a-dimethyl-1,4,4a,5,6,6a,8,9,10,10b-decahydrobenzo[f]isochromen-2-one.
What is the SMILES notation for (4S,4aR,5S,6S,6aR,7S,10aR,10bS)-7-acetyl-5,6-dihydroxy-4-methoxy-7,10a-dimethyl-1,4,4a,5,6,6a,8,9,10,10b-decahydrobenzo[f]isochromen-2-one?
The canonical SMILES for (4S,4aR,5S,6S,6aR,7S,10aR,10bS)-7-acetyl-5,6-dihydroxy-4-methoxy-7,10a-dimethyl-1,4,4a,5,6,6a,8,9,10,10b-decahydrobenzo[f]isochromen-2-one is CO[C@H]1OC(=O)C[C@H]2[C@@H]1[C@H](O)[C@@H](O)[C@@H]1[C@]2(C)CCC[C@]1(C)C(C)=O.
What is the InChIKey of (4S,4aR,5S,6S,6aR,7S,10aR,10bS)-7-acetyl-5,6-dihydroxy-4-methoxy-7,10a-dimethyl-1,4,4a,5,6,6a,8,9,10,10b-decahydrobenzo[f]isochromen-2-one?
The InChIKey is MKVBQEMEMIPYES-AIAXJWQJSA-N. The full InChI is InChI=1S/C18H28O6/c1-9(19)17(2)6-5-7-18(3)10-8-11(20)24-16(23-4)12(10)13(21)14(22)15(17)18/h10,12-16,21-22H,5-8H2,1-4H3/t10-,12+,13-,14+,15-,16-,17+,18+/m0/s1.
What are the key properties of (4S,4aR,5S,6S,6aR,7S,10aR,10bS)-7-acetyl-5,6-dihydroxy-4-methoxy-7,10a-dimethyl-1,4,4a,5,6,6a,8,9,10,10b-decahydrobenzo[f]isochromen-2-one?
(4S,4aR,5S,6S,6aR,7S,10aR,10bS)-7-acetyl-5,6-dihydroxy-4-methoxy-7,10a-dimethyl-1,4,4a,5,6,6a,8,9,10,10b-decahydrobenzo[f]isochromen-2-one has a molecular weight of 340.42 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,6S,6aR,7S,10aR,10bS)-7-acetyl-5,6-dihydroxy-4-methoxy-7,10a-dimethyl-1,4,4a,5,6,6a,8,9,10,10b-decahydrobenzo[f]isochromen-2-one is sourced from PubChem (CID 59890777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).