methyl (E)-3-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate

C16H26O3 — CID 10801731

IUPACmethyl (E)-3-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1
InChIInChI=1S/C16H26O3/c1-15-8-4-9-16(2,18)13(15)11-12(7-10-15)5-6-14(17)19-3/h5-6,12-13,18H,4,7-11H2,1-3H3/b6-5+/t12-,13-,15-,16-/m1/s1
InChIKeyNZLOBLLOXJHWHM-GUWKYPBKSA-N
MW266.38 g/mol
LogP3.07
Rot. Bonds2

About methyl (E)-3-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate

methyl (E)-3-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate (PubChem CID 10801731) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is methyl (E)-3-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
PubChem CID10801731
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Namemethyl (E)-3-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
SMILESCOC(=O)/C=C/[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1
InChIInChI=1S/C16H26O3/c1-15-8-4-9-16(2,18)13(15)11-12(7-10-15)5-6-14(17)19-3/h5-6,12-13,18H,4,7-11H2,1-3H3/b6-5+/t12-,13-,15-,16-/m1/s1
InChIKeyNZLOBLLOXJHWHM-GUWKYPBKSA-N
XLogP3.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-3-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate (CID 10801731) is methyl (E)-3-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate is COC(=O)/C=C/[C@@H]1CC[C@@]2(C)CCC[C@@](C)(O)[C@@H]2C1.
What is the InChIKey of methyl (E)-3-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate?
The InChIKey is NZLOBLLOXJHWHM-GUWKYPBKSA-N. The full InChI is InChI=1S/C16H26O3/c1-15-8-4-9-16(2,18)13(15)11-12(7-10-15)5-6-14(17)19-3/h5-6,12-13,18H,4,7-11H2,1-3H3/b6-5+/t12-,13-,15-,16-/m1/s1.
What are the key properties of methyl (E)-3-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate?
methyl (E)-3-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate has a molecular weight of 266.38 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(2R,4aR,8R,8aR)-8-hydroxy-4a,8-dimethyl-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate is sourced from PubChem (CID 10801731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).