methyl (2R)-2-[(1R,2R,4aS,8S,8aR)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]propanoate

C16H24O5 — CID 162845835

IUPACmethyl (2R)-2-[(1R,2R,4aS,8S,8aR)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@H]1CC[C@]2(C)C(=O)C=C[C@](C)(O)[C@H]2[C@@H]1O
InChIInChI=1S/C16H24O5/c1-9(14(19)21-4)10-5-7-15(2)11(17)6-8-16(3,20)13(15)12(10)18/h6,8-10,12-13,18,20H,5,7H2,1-4H3/t9-,10-,12-,13+,15-,16+/m1/s1
InChIKeyQTWFZVHPPOTAGN-LXYWZBBSSA-N
MW296.36 g/mol
LogP1.08
Rot. Bonds2

About methyl (2R)-2-[(1R,2R,4aS,8S,8aR)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]propanoate

methyl (2R)-2-[(1R,2R,4aS,8S,8aR)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]propanoate (PubChem CID 162845835) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is methyl (2R)-2-[(1R,2R,4aS,8S,8aR)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1R,2R,4aS,8S,8aR)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]propanoate
PubChem CID162845835
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Namemethyl (2R)-2-[(1R,2R,4aS,8S,8aR)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]propanoate
SMILESCOC(=O)[C@H](C)[C@H]1CC[C@]2(C)C(=O)C=C[C@](C)(O)[C@H]2[C@@H]1O
InChIInChI=1S/C16H24O5/c1-9(14(19)21-4)10-5-7-15(2)11(17)6-8-16(3,20)13(15)12(10)18/h6,8-10,12-13,18,20H,5,7H2,1-4H3/t9-,10-,12-,13+,15-,16+/m1/s1
InChIKeyQTWFZVHPPOTAGN-LXYWZBBSSA-N
XLogP1.08
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2R)-2-[(1R,2R,4aS,8S,8aR)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]propanoate with MolForge

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Related Compounds

(3S,3aS,5aR,9R,9aS,9bS)-3a,5,5a,9,9a,9b-Hexahydro-9-hydroxy-3,5a,9-trimethylnaphtho(1,2-b)furan-2,6(3H,4H)-dione
CID 94253
Barrelin
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4-Epivulgarin
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CID 14189465
methyl 2-(1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl)propanoate
CID 45359922
[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (E)-4-hydroxy-2-methylbut-2-enoate
CID 51136258
(1S,4aR,4bR,7R,8aR,10aS)-7-ethenyl-4a-hydroxy-1-(hydroxymethyl)-1,4b,7-trimethyl-6,8,8a,9,10,10a-hexahydro-5H-phenanthren-2-one
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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(1R,2R,4aS,8S,8aR)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]propanoate?
The IUPAC name of methyl (2R)-2-[(1R,2R,4aS,8S,8aR)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]propanoate (CID 162845835) is methyl (2R)-2-[(1R,2R,4aS,8S,8aR)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]propanoate.
What is the SMILES notation for methyl (2R)-2-[(1R,2R,4aS,8S,8aR)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]propanoate?
The canonical SMILES for methyl (2R)-2-[(1R,2R,4aS,8S,8aR)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]propanoate is COC(=O)[C@H](C)[C@H]1CC[C@]2(C)C(=O)C=C[C@](C)(O)[C@H]2[C@@H]1O.
What is the InChIKey of methyl (2R)-2-[(1R,2R,4aS,8S,8aR)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]propanoate?
The InChIKey is QTWFZVHPPOTAGN-LXYWZBBSSA-N. The full InChI is InChI=1S/C16H24O5/c1-9(14(19)21-4)10-5-7-15(2)11(17)6-8-16(3,20)13(15)12(10)18/h6,8-10,12-13,18,20H,5,7H2,1-4H3/t9-,10-,12-,13+,15-,16+/m1/s1.
What are the key properties of methyl (2R)-2-[(1R,2R,4aS,8S,8aR)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]propanoate?
methyl (2R)-2-[(1R,2R,4aS,8S,8aR)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]propanoate has a molecular weight of 296.36 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1R,2R,4aS,8S,8aR)-1,8-dihydroxy-4a,8-dimethyl-5-oxo-2,3,4,8a-tetrahydro-1H-naphthalen-2-yl]propanoate is sourced from PubChem (CID 162845835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).