(3aS,5R,5bS,6S,9aR,10bR)-5-hydroxy-6-(methoxymethyl)-3a,5b-dimethyl-1,2,4,5,6,9,9a,10b-octahydro-as-indaceno[3,2-c]pyran-3,8,10-trione

C19H24O6 — CID 132548013

IUPAC(3aS,5R,5bS,6S,9aR,10bR)-5-hydroxy-6-(methoxymethyl)-3a,5b-dimethyl-1,2,4,5,6,9,9a,10b-octahydro-as-indaceno[3,2-c]pyran-3,8,10-trione
SMILESCOC[C@H]1OC(=O)C[C@H]2C(=O)C3=C([C@H](O)C[C@]4(C)C(=O)CC[C@@H]34)[C@@]12C
InChIInChI=1S/C19H24O6/c1-18-7-11(20)16-15(9(18)4-5-12(18)21)17(23)10-6-14(22)25-13(8-24-3)19(10,16)2/h9-11,13,20H,4-8H2,1-3H3/t9-,10-,11+,13+,18-,19+/m0/s1
InChIKeyBMUNRNSPTWTXMH-RXBVPIEMSA-N
MW348.40 g/mol
LogP1.20
Rot. Bonds2

About (3aS,5R,5bS,6S,9aR,10bR)-5-hydroxy-6-(methoxymethyl)-3a,5b-dimethyl-1,2,4,5,6,9,9a,10b-octahydro-as-indaceno[3,2-c]pyran-3,8,10-trione

(3aS,5R,5bS,6S,9aR,10bR)-5-hydroxy-6-(methoxymethyl)-3a,5b-dimethyl-1,2,4,5,6,9,9a,10b-octahydro-as-indaceno[3,2-c]pyran-3,8,10-trione (PubChem CID 132548013) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is (3aS,5R,5bS,6S,9aR,10bR)-5-hydroxy-6-(methoxymethyl)-3a,5b-dimethyl-1,2,4,5,6,9,9a,10b-octahydro-as-indaceno[3,2-c]pyran-3,8,10-trione.

Molecular Properties

Compound Name(3aS,5R,5bS,6S,9aR,10bR)-5-hydroxy-6-(methoxymethyl)-3a,5b-dimethyl-1,2,4,5,6,9,9a,10b-octahydro-as-indaceno[3,2-c]pyran-3,8,10-trione
PubChem CID132548013
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name(3aS,5R,5bS,6S,9aR,10bR)-5-hydroxy-6-(methoxymethyl)-3a,5b-dimethyl-1,2,4,5,6,9,9a,10b-octahydro-as-indaceno[3,2-c]pyran-3,8,10-trione
SMILESCOC[C@H]1OC(=O)C[C@H]2C(=O)C3=C([C@H](O)C[C@]4(C)C(=O)CC[C@@H]34)[C@@]12C
InChIInChI=1S/C19H24O6/c1-18-7-11(20)16-15(9(18)4-5-12(18)21)17(23)10-6-14(22)25-13(8-24-3)19(10,16)2/h9-11,13,20H,4-8H2,1-3H3/t9-,10-,11+,13+,18-,19+/m0/s1
InChIKeyBMUNRNSPTWTXMH-RXBVPIEMSA-N
XLogP1.20
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,5R,5bS,6S,9aR,10bR)-5-hydroxy-6-(methoxymethyl)-3a,5b-dimethyl-1,2,4,5,6,9,9a,10b-octahydro-as-indaceno[3,2-c]pyran-3,8,10-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,5bS,6S,9aR,10bR)-5-hydroxy-6-(methoxymethyl)-3a,5b-dimethyl-1,2,4,5,6,9,9a,10b-octahydro-as-indaceno[3,2-c]pyran-3,8,10-trione?
The IUPAC name of (3aS,5R,5bS,6S,9aR,10bR)-5-hydroxy-6-(methoxymethyl)-3a,5b-dimethyl-1,2,4,5,6,9,9a,10b-octahydro-as-indaceno[3,2-c]pyran-3,8,10-trione (CID 132548013) is (3aS,5R,5bS,6S,9aR,10bR)-5-hydroxy-6-(methoxymethyl)-3a,5b-dimethyl-1,2,4,5,6,9,9a,10b-octahydro-as-indaceno[3,2-c]pyran-3,8,10-trione.
What is the SMILES notation for (3aS,5R,5bS,6S,9aR,10bR)-5-hydroxy-6-(methoxymethyl)-3a,5b-dimethyl-1,2,4,5,6,9,9a,10b-octahydro-as-indaceno[3,2-c]pyran-3,8,10-trione?
The canonical SMILES for (3aS,5R,5bS,6S,9aR,10bR)-5-hydroxy-6-(methoxymethyl)-3a,5b-dimethyl-1,2,4,5,6,9,9a,10b-octahydro-as-indaceno[3,2-c]pyran-3,8,10-trione is COC[C@H]1OC(=O)C[C@H]2C(=O)C3=C([C@H](O)C[C@]4(C)C(=O)CC[C@@H]34)[C@@]12C.
What is the InChIKey of (3aS,5R,5bS,6S,9aR,10bR)-5-hydroxy-6-(methoxymethyl)-3a,5b-dimethyl-1,2,4,5,6,9,9a,10b-octahydro-as-indaceno[3,2-c]pyran-3,8,10-trione?
The InChIKey is BMUNRNSPTWTXMH-RXBVPIEMSA-N. The full InChI is InChI=1S/C19H24O6/c1-18-7-11(20)16-15(9(18)4-5-12(18)21)17(23)10-6-14(22)25-13(8-24-3)19(10,16)2/h9-11,13,20H,4-8H2,1-3H3/t9-,10-,11+,13+,18-,19+/m0/s1.
What are the key properties of (3aS,5R,5bS,6S,9aR,10bR)-5-hydroxy-6-(methoxymethyl)-3a,5b-dimethyl-1,2,4,5,6,9,9a,10b-octahydro-as-indaceno[3,2-c]pyran-3,8,10-trione?
(3aS,5R,5bS,6S,9aR,10bR)-5-hydroxy-6-(methoxymethyl)-3a,5b-dimethyl-1,2,4,5,6,9,9a,10b-octahydro-as-indaceno[3,2-c]pyran-3,8,10-trione has a molecular weight of 348.40 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,5bS,6S,9aR,10bR)-5-hydroxy-6-(methoxymethyl)-3a,5b-dimethyl-1,2,4,5,6,9,9a,10b-octahydro-as-indaceno[3,2-c]pyran-3,8,10-trione is sourced from PubChem (CID 132548013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).