[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-(oxan-2-yloxy)-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

C29H44O6 — CID 16725728

IUPAC[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-(oxan-2-yloxy)-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](OC4CCCCO4)CC(=O)O3)[C@H]21
InChIInChI=1S/C29H44O6/c1-5-19(3)29(31)35-25-15-18(2)14-21-10-9-20(4)24(28(21)25)12-11-22-16-23(17-26(30)33-22)34-27-8-6-7-13-32-27/h9-10,14,18-20,22-25,27-28H,5-8,11-13,15-17H2,1-4H3/t18-,19-,20-,22+,23+,24-,25-,27?,28-/m0/s1
InChIKeyFSKRMBPKPQGCOD-DJOHHXPVSA-N
MW488.67 g/mol
LogP5.75
Rot. Bonds8

About [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-(oxan-2-yloxy)-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate

[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-(oxan-2-yloxy)-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 16725728) has the molecular formula C29H44O6 and a molecular weight of 488.67 g/mol. Its IUPAC name is [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-(oxan-2-yloxy)-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-(oxan-2-yloxy)-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
PubChem CID16725728
Molecular FormulaC29H44O6
Molecular Weight488.67 g/mol
Exact Mass488.31
IUPAC Name[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-(oxan-2-yloxy)-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](OC4CCCCO4)CC(=O)O3)[C@H]21
InChIInChI=1S/C29H44O6/c1-5-19(3)29(31)35-25-15-18(2)14-21-10-9-20(4)24(28(21)25)12-11-22-16-23(17-26(30)33-22)34-27-8-6-7-13-32-27/h9-10,14,18-20,22-25,27-28H,5-8,11-13,15-17H2,1-4H3/t18-,19-,20-,22+,23+,24-,25-,27?,28-/m0/s1
InChIKeyFSKRMBPKPQGCOD-DJOHHXPVSA-N
XLogP5.75
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.67
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-(oxan-2-yloxy)-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-(oxan-2-yloxy)-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-(oxan-2-yloxy)-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CID 16725728) is [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-(oxan-2-yloxy)-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-(oxan-2-yloxy)-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-(oxan-2-yloxy)-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](OC4CCCCO4)CC(=O)O3)[C@H]21.
What is the InChIKey of [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-(oxan-2-yloxy)-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The InChIKey is FSKRMBPKPQGCOD-DJOHHXPVSA-N. The full InChI is InChI=1S/C29H44O6/c1-5-19(3)29(31)35-25-15-18(2)14-21-10-9-20(4)24(28(21)25)12-11-22-16-23(17-26(30)33-22)34-27-8-6-7-13-32-27/h9-10,14,18-20,22-25,27-28H,5-8,11-13,15-17H2,1-4H3/t18-,19-,20-,22+,23+,24-,25-,27?,28-/m0/s1.
What are the key properties of [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-(oxan-2-yloxy)-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
[(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-(oxan-2-yloxy)-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 488.67 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8S,8aR)-3,7-dimethyl-8-[2-[(2R,4R)-4-(oxan-2-yloxy)-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 16725728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).