[3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methoxy-2-(methoxymethyl)-2-methylpropanoate

C25H38O8 — CID 67730999

IUPAC[3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methoxy-2-(methoxymethyl)-2-methylpropanoate
SMILESCOCC(C)(COC)C(=O)OC1CC(O)C=C2C=CC(C)C(CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
InChIInChI=1S/C25H38O8/c1-15-5-6-16-9-17(26)11-21(33-24(29)25(2,13-30-3)14-31-4)23(16)20(15)8-7-19-10-18(27)12-22(28)32-19/h5-6,9,15,17-21,23,26-27H,7-8,10-14H2,1-4H3/t15?,17?,18-,19-,20?,21?,23?/m1/s1
InChIKeySUHVXBPBXMFOFW-NXOIZFJKSA-N
MW466.57 g/mol
LogP2.17
Rot. Bonds9

About [3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methoxy-2-(methoxymethyl)-2-methylpropanoate

[3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methoxy-2-(methoxymethyl)-2-methylpropanoate (PubChem CID 67730999) has the molecular formula C25H38O8 and a molecular weight of 466.57 g/mol. Its IUPAC name is [3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methoxy-2-(methoxymethyl)-2-methylpropanoate.

Molecular Properties

Compound Name[3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methoxy-2-(methoxymethyl)-2-methylpropanoate
PubChem CID67730999
Molecular FormulaC25H38O8
Molecular Weight466.57 g/mol
Exact Mass466.26
IUPAC Name[3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methoxy-2-(methoxymethyl)-2-methylpropanoate
SMILESCOCC(C)(COC)C(=O)OC1CC(O)C=C2C=CC(C)C(CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
InChIInChI=1S/C25H38O8/c1-15-5-6-16-9-17(26)11-21(33-24(29)25(2,13-30-3)14-31-4)23(16)20(15)8-7-19-10-18(27)12-22(28)32-19/h5-6,9,15,17-21,23,26-27H,7-8,10-14H2,1-4H3/t15?,17?,18-,19-,20?,21?,23?/m1/s1
InChIKeySUHVXBPBXMFOFW-NXOIZFJKSA-N
XLogP2.17
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.57
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methoxy-2-(methoxymethyl)-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methoxy-2-(methoxymethyl)-2-methylpropanoate?
The IUPAC name of [3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methoxy-2-(methoxymethyl)-2-methylpropanoate (CID 67730999) is [3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methoxy-2-(methoxymethyl)-2-methylpropanoate.
What is the SMILES notation for [3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methoxy-2-(methoxymethyl)-2-methylpropanoate?
The canonical SMILES for [3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methoxy-2-(methoxymethyl)-2-methylpropanoate is COCC(C)(COC)C(=O)OC1CC(O)C=C2C=CC(C)C(CC[C@@H]3C[C@@H](O)CC(=O)O3)C21.
What is the InChIKey of [3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methoxy-2-(methoxymethyl)-2-methylpropanoate?
The InChIKey is SUHVXBPBXMFOFW-NXOIZFJKSA-N. The full InChI is InChI=1S/C25H38O8/c1-15-5-6-16-9-17(26)11-21(33-24(29)25(2,13-30-3)14-31-4)23(16)20(15)8-7-19-10-18(27)12-22(28)32-19/h5-6,9,15,17-21,23,26-27H,7-8,10-14H2,1-4H3/t15?,17?,18-,19-,20?,21?,23?/m1/s1.
What are the key properties of [3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methoxy-2-(methoxymethyl)-2-methylpropanoate?
[3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methoxy-2-(methoxymethyl)-2-methylpropanoate has a molecular weight of 466.57 g/mol, XLogP of 2.17, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 3-methoxy-2-(methoxymethyl)-2-methylpropanoate is sourced from PubChem (CID 67730999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).