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

C19H26O5 — CID 89291507

IUPAC[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] formate
SMILESC[C@H]1C=CC2=CCC[C@H](OC=O)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C19H26O5/c1-12-5-6-13-3-2-4-17(23-11-20)19(13)16(12)8-7-15-9-14(21)10-18(22)24-15/h3,5-6,11-12,14-17,19,21H,2,4,7-10H2,1H3/t12-,14+,15+,16-,17-,19-/m0/s1
InChIKeyMSHDXWCFJOFHQQ-PJXYTPJLSA-N
MW334.41 g/mol
LogP2.53
Rot. Bonds5

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

[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] formate (PubChem CID 89291507) has the molecular formula C19H26O5 and a molecular weight of 334.41 g/mol. Its IUPAC name is [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] formate.

Molecular Properties

Compound Name[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] formate
PubChem CID89291507
Molecular FormulaC19H26O5
Molecular Weight334.41 g/mol
Exact Mass334.18
IUPAC Name[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] formate
SMILESC[C@H]1C=CC2=CCC[C@H](OC=O)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C19H26O5/c1-12-5-6-13-3-2-4-17(23-11-20)19(13)16(12)8-7-15-9-14(21)10-18(22)24-15/h3,5-6,11-12,14-17,19,21H,2,4,7-10H2,1H3/t12-,14+,15+,16-,17-,19-/m0/s1
InChIKeyMSHDXWCFJOFHQQ-PJXYTPJLSA-N
XLogP2.53
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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

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Related Compounds

[(1S,7S,8S,8aR)-8-[2-[(4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 163516921
[(7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2,3-trimethylbutanoate
CID 118138033
4-[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3-methylbutanoic acid
CID 70372755
4-hydroxy-6-[2-(2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl)ethyl]oxan-2-one
CID 12900517
[8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2R)-2-(4-methylphenoxy)butanoate
CID 22858842
8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalene-1-carbaldehyde
CID 154513908
[8-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] cyclopropanecarboxylate
CID 12953871
[(1S,3S,7S,8S,8aR)-3-hydroxy-7-methyl-8-[2-[(2S)-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] formate
CID 163488164
[(1S)-7-amino-8-[2-[(2R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2-aminobutanoate
CID 142193125
[(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-methylpropanoate
CID 118718668
[(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
[8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 67356438

Frequently Asked Questions

What is the IUPAC name of [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] formate?
The IUPAC name of [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] formate (CID 89291507) is [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] formate.
What is the SMILES notation for [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] formate?
The canonical SMILES for [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] formate is C[C@H]1C=CC2=CCC[C@H](OC=O)[C@@H]2[C@H]1CC[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] formate?
The InChIKey is MSHDXWCFJOFHQQ-PJXYTPJLSA-N. The full InChI is InChI=1S/C19H26O5/c1-12-5-6-13-3-2-4-17(23-11-20)19(13)16(12)8-7-15-9-14(21)10-18(22)24-15/h3,5-6,11-12,14-17,19,21H,2,4,7-10H2,1H3/t12-,14+,15+,16-,17-,19-/m0/s1.
What are the key properties of [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] formate?
[(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] formate has a molecular weight of 334.41 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,7S,8S,8aR)-8-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] formate is sourced from PubChem (CID 89291507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).