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

C23H34O7 — CID 67730995

IUPAC[(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methoxy-2-methylpropanoate
SMILESCOC(C)(C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C23H34O7/c1-13-5-6-14-9-15(24)11-19(30-22(27)23(2,3)28-4)21(14)18(13)8-7-17-10-16(25)12-20(26)29-17/h5-6,9,13,15-19,21,24-25H,7-8,10-12H2,1-4H3/t13-,15+,16+,17+,18-,19-,21-/m0/s1
InChIKeyVHAKECSWDWFBCT-NILMFHDQSA-N
MW422.52 g/mol
LogP2.30
Rot. Bonds6

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

[(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methoxy-2-methylpropanoate (PubChem CID 67730995) has the molecular formula C23H34O7 and a molecular weight of 422.52 g/mol. Its IUPAC name is [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methoxy-2-methylpropanoate.

Molecular Properties

Compound Name[(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methoxy-2-methylpropanoate
PubChem CID67730995
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Name[(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methoxy-2-methylpropanoate
SMILESCOC(C)(C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIInChI=1S/C23H34O7/c1-13-5-6-14-9-15(24)11-19(30-22(27)23(2,3)28-4)21(14)18(13)8-7-17-10-16(25)12-20(26)29-17/h5-6,9,13,15-19,21,24-25H,7-8,10-12H2,1-4H3/t13-,15+,16+,17+,18-,19-,21-/m0/s1
InChIKeyVHAKECSWDWFBCT-NILMFHDQSA-N
XLogP2.30
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methoxy-2-methylpropanoate?
The IUPAC name of [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methoxy-2-methylpropanoate (CID 67730995) is [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methoxy-2-methylpropanoate.
What is the SMILES notation for [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methoxy-2-methylpropanoate?
The canonical SMILES for [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methoxy-2-methylpropanoate is COC(C)(C)C(=O)O[C@H]1C[C@H](O)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21.
What is the InChIKey of [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methoxy-2-methylpropanoate?
The InChIKey is VHAKECSWDWFBCT-NILMFHDQSA-N. The full InChI is InChI=1S/C23H34O7/c1-13-5-6-14-9-15(24)11-19(30-22(27)23(2,3)28-4)21(14)18(13)8-7-17-10-16(25)12-20(26)29-17/h5-6,9,13,15-19,21,24-25H,7-8,10-12H2,1-4H3/t13-,15+,16+,17+,18-,19-,21-/m0/s1.
What are the key properties of [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methoxy-2-methylpropanoate?
[(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methoxy-2-methylpropanoate has a molecular weight of 422.52 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,7S,8S,8aR)-3-hydroxy-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-methoxy-2-methylpropanoate is sourced from PubChem (CID 67730995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).