(3aR,5aS,6R,9aR,9bS)-3a-(1,3-dithian-2-yl)-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-4,9-dione

C19H26O3S2 — CID 10926659

IUPAC(3aR,5aS,6R,9aR,9bS)-3a-(1,3-dithian-2-yl)-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-4,9-dione
SMILESCC1=C[C@@H](O)[C@H]2CC(=O)[C@@]3(C4SCCCS4)CCC[C@H]3[C@@]2(C)C1=O
InChIInChI=1S/C19H26O3S2/c1-11-9-13(20)12-10-15(21)19(17-23-7-4-8-24-17)6-3-5-14(19)18(12,2)16(11)22/h9,12-14,17,20H,3-8,10H2,1-2H3/t12-,13-,14+,18+,19-/m1/s1
InChIKeySMGHOTRDMNPFTN-GMYLRJOYSA-N
MW366.55 g/mol
LogP3.45
Rot. Bonds1

About (3aR,5aS,6R,9aR,9bS)-3a-(1,3-dithian-2-yl)-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-4,9-dione

(3aR,5aS,6R,9aR,9bS)-3a-(1,3-dithian-2-yl)-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-4,9-dione (PubChem CID 10926659) has the molecular formula C19H26O3S2 and a molecular weight of 366.55 g/mol. Its IUPAC name is (3aR,5aS,6R,9aR,9bS)-3a-(1,3-dithian-2-yl)-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-4,9-dione.

Molecular Properties

Compound Name(3aR,5aS,6R,9aR,9bS)-3a-(1,3-dithian-2-yl)-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-4,9-dione
PubChem CID10926659
Molecular FormulaC19H26O3S2
Molecular Weight366.55 g/mol
Exact Mass366.13
IUPAC Name(3aR,5aS,6R,9aR,9bS)-3a-(1,3-dithian-2-yl)-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-4,9-dione
SMILESCC1=C[C@@H](O)[C@H]2CC(=O)[C@@]3(C4SCCCS4)CCC[C@H]3[C@@]2(C)C1=O
InChIInChI=1S/C19H26O3S2/c1-11-9-13(20)12-10-15(21)19(17-23-7-4-8-24-17)6-3-5-14(19)18(12,2)16(11)22/h9,12-14,17,20H,3-8,10H2,1-2H3/t12-,13-,14+,18+,19-/m1/s1
InChIKeySMGHOTRDMNPFTN-GMYLRJOYSA-N
XLogP3.45
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aR,5aS,6R,9aR,9bS)-3a-(1,3-dithian-2-yl)-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-4,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aS,6R,9aR,9bS)-3a-(1,3-dithian-2-yl)-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-4,9-dione?
The IUPAC name of (3aR,5aS,6R,9aR,9bS)-3a-(1,3-dithian-2-yl)-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-4,9-dione (CID 10926659) is (3aR,5aS,6R,9aR,9bS)-3a-(1,3-dithian-2-yl)-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-4,9-dione.
What is the SMILES notation for (3aR,5aS,6R,9aR,9bS)-3a-(1,3-dithian-2-yl)-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-4,9-dione?
The canonical SMILES for (3aR,5aS,6R,9aR,9bS)-3a-(1,3-dithian-2-yl)-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-4,9-dione is CC1=C[C@@H](O)[C@H]2CC(=O)[C@@]3(C4SCCCS4)CCC[C@H]3[C@@]2(C)C1=O.
What is the InChIKey of (3aR,5aS,6R,9aR,9bS)-3a-(1,3-dithian-2-yl)-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-4,9-dione?
The InChIKey is SMGHOTRDMNPFTN-GMYLRJOYSA-N. The full InChI is InChI=1S/C19H26O3S2/c1-11-9-13(20)12-10-15(21)19(17-23-7-4-8-24-17)6-3-5-14(19)18(12,2)16(11)22/h9,12-14,17,20H,3-8,10H2,1-2H3/t12-,13-,14+,18+,19-/m1/s1.
What are the key properties of (3aR,5aS,6R,9aR,9bS)-3a-(1,3-dithian-2-yl)-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-4,9-dione?
(3aR,5aS,6R,9aR,9bS)-3a-(1,3-dithian-2-yl)-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-4,9-dione has a molecular weight of 366.55 g/mol, XLogP of 3.45, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,6R,9aR,9bS)-3a-(1,3-dithian-2-yl)-6-hydroxy-8,9a-dimethyl-2,3,5,5a,6,9b-hexahydro-1H-cyclopenta[a]naphthalene-4,9-dione is sourced from PubChem (CID 10926659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).