(2S,3S,4aS,4bR,12aR)-2,3,9-trimethoxy-2,3,11-trimethyl-4a,4b,12,12a-tetrahydroisochromeno[4,3-h][1,4]benzodioxin-6-one

C21H26O7 — CID 101462610

IUPAC(2S,3S,4aS,4bR,12aR)-2,3,9-trimethoxy-2,3,11-trimethyl-4a,4b,12,12a-tetrahydroisochromeno[4,3-h][1,4]benzodioxin-6-one
SMILESCOc1ccc2c(c1)C1=C(C)C[C@H]3O[C@](C)(OC)[C@@](C)(OC)O[C@@H]3[C@@H]1OC2=O
InChIInChI=1S/C21H26O7/c1-11-9-15-17(28-21(3,25-6)20(2,24-5)27-15)18-16(11)14-10-12(23-4)7-8-13(14)19(22)26-18/h7-8,10,15,17-18H,9H2,1-6H3/t15-,17+,18-,20+,21+/m1/s1
InChIKeyGVMKMDUMOFNTNW-WPLSPGFVSA-N
MW390.43 g/mol
LogP2.92
Rot. Bonds3

About (2S,3S,4aS,4bR,12aR)-2,3,9-trimethoxy-2,3,11-trimethyl-4a,4b,12,12a-tetrahydroisochromeno[4,3-h][1,4]benzodioxin-6-one

(2S,3S,4aS,4bR,12aR)-2,3,9-trimethoxy-2,3,11-trimethyl-4a,4b,12,12a-tetrahydroisochromeno[4,3-h][1,4]benzodioxin-6-one (PubChem CID 101462610) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is (2S,3S,4aS,4bR,12aR)-2,3,9-trimethoxy-2,3,11-trimethyl-4a,4b,12,12a-tetrahydroisochromeno[4,3-h][1,4]benzodioxin-6-one.

Molecular Properties

Compound Name(2S,3S,4aS,4bR,12aR)-2,3,9-trimethoxy-2,3,11-trimethyl-4a,4b,12,12a-tetrahydroisochromeno[4,3-h][1,4]benzodioxin-6-one
PubChem CID101462610
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name(2S,3S,4aS,4bR,12aR)-2,3,9-trimethoxy-2,3,11-trimethyl-4a,4b,12,12a-tetrahydroisochromeno[4,3-h][1,4]benzodioxin-6-one
SMILESCOc1ccc2c(c1)C1=C(C)C[C@H]3O[C@](C)(OC)[C@@](C)(OC)O[C@@H]3[C@@H]1OC2=O
InChIInChI=1S/C21H26O7/c1-11-9-15-17(28-21(3,25-6)20(2,24-5)27-15)18-16(11)14-10-12(23-4)7-8-13(14)19(22)26-18/h7-8,10,15,17-18H,9H2,1-6H3/t15-,17+,18-,20+,21+/m1/s1
InChIKeyGVMKMDUMOFNTNW-WPLSPGFVSA-N
XLogP2.92
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (2S,3S,4aS,4bR,12aR)-2,3,9-trimethoxy-2,3,11-trimethyl-4a,4b,12,12a-tetrahydroisochromeno[4,3-h][1,4]benzodioxin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4aS,4bR,12aR)-2,3,9-trimethoxy-2,3,11-trimethyl-4a,4b,12,12a-tetrahydroisochromeno[4,3-h][1,4]benzodioxin-6-one?
The IUPAC name of (2S,3S,4aS,4bR,12aR)-2,3,9-trimethoxy-2,3,11-trimethyl-4a,4b,12,12a-tetrahydroisochromeno[4,3-h][1,4]benzodioxin-6-one (CID 101462610) is (2S,3S,4aS,4bR,12aR)-2,3,9-trimethoxy-2,3,11-trimethyl-4a,4b,12,12a-tetrahydroisochromeno[4,3-h][1,4]benzodioxin-6-one.
What is the SMILES notation for (2S,3S,4aS,4bR,12aR)-2,3,9-trimethoxy-2,3,11-trimethyl-4a,4b,12,12a-tetrahydroisochromeno[4,3-h][1,4]benzodioxin-6-one?
The canonical SMILES for (2S,3S,4aS,4bR,12aR)-2,3,9-trimethoxy-2,3,11-trimethyl-4a,4b,12,12a-tetrahydroisochromeno[4,3-h][1,4]benzodioxin-6-one is COc1ccc2c(c1)C1=C(C)C[C@H]3O[C@](C)(OC)[C@@](C)(OC)O[C@@H]3[C@@H]1OC2=O.
What is the InChIKey of (2S,3S,4aS,4bR,12aR)-2,3,9-trimethoxy-2,3,11-trimethyl-4a,4b,12,12a-tetrahydroisochromeno[4,3-h][1,4]benzodioxin-6-one?
The InChIKey is GVMKMDUMOFNTNW-WPLSPGFVSA-N. The full InChI is InChI=1S/C21H26O7/c1-11-9-15-17(28-21(3,25-6)20(2,24-5)27-15)18-16(11)14-10-12(23-4)7-8-13(14)19(22)26-18/h7-8,10,15,17-18H,9H2,1-6H3/t15-,17+,18-,20+,21+/m1/s1.
What are the key properties of (2S,3S,4aS,4bR,12aR)-2,3,9-trimethoxy-2,3,11-trimethyl-4a,4b,12,12a-tetrahydroisochromeno[4,3-h][1,4]benzodioxin-6-one?
(2S,3S,4aS,4bR,12aR)-2,3,9-trimethoxy-2,3,11-trimethyl-4a,4b,12,12a-tetrahydroisochromeno[4,3-h][1,4]benzodioxin-6-one has a molecular weight of 390.43 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4aS,4bR,12aR)-2,3,9-trimethoxy-2,3,11-trimethyl-4a,4b,12,12a-tetrahydroisochromeno[4,3-h][1,4]benzodioxin-6-one is sourced from PubChem (CID 101462610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).