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

C26H40O5 — CID 118718652

IUPAC[(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methylbutanoate
SMILESCCC(C)(CC)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
InChIInChI=1S/C26H40O5/c1-6-26(5,7-2)25(29)31-22-13-16(3)12-18-9-8-17(4)21(24(18)22)11-10-20-14-19(27)15-23(28)30-20/h8-9,12,16-17,19-22,24,27H,6-7,10-11,13-15H2,1-5H3/t16-,17-,19+,20+,21-,22-,24?/m0/s1
InChIKeyOKOKBYYKKPVXFH-UCQOJCJXSA-N
MW432.60 g/mol
LogP4.98
Rot. Bonds7

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

[(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methylbutanoate (PubChem CID 118718652) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is [(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methylbutanoate
PubChem CID118718652
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Name[(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methylbutanoate
SMILESCCC(C)(CC)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21
InChIInChI=1S/C26H40O5/c1-6-26(5,7-2)25(29)31-22-13-16(3)12-18-9-8-17(4)21(24(18)22)11-10-20-14-19(27)15-23(28)30-20/h8-9,12,16-17,19-22,24,27H,6-7,10-11,13-15H2,1-5H3/t16-,17-,19+,20+,21-,22-,24?/m0/s1
InChIKeyOKOKBYYKKPVXFH-UCQOJCJXSA-N
XLogP4.98
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.60
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methylbutanoate?
The IUPAC name of [(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methylbutanoate (CID 118718652) is [(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methylbutanoate.
What is the SMILES notation for [(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methylbutanoate?
The canonical SMILES for [(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methylbutanoate is CCC(C)(CC)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)C21.
What is the InChIKey of [(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methylbutanoate?
The InChIKey is OKOKBYYKKPVXFH-UCQOJCJXSA-N. The full InChI is InChI=1S/C26H40O5/c1-6-26(5,7-2)25(29)31-22-13-16(3)12-18-9-8-17(4)21(24(18)22)11-10-20-14-19(27)15-23(28)30-20/h8-9,12,16-17,19-22,24,27H,6-7,10-11,13-15H2,1-5H3/t16-,17-,19+,20+,21-,22-,24?/m0/s1.
What are the key properties of [(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methylbutanoate?
[(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methylbutanoate has a molecular weight of 432.60 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,7S,8S)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-ethyl-2-methylbutanoate is sourced from PubChem (CID 118718652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).