ethyl 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate

C17H26O4 — CID 10924365

IUPACethyl 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
SMILESC=C1CC[C@@H](O)[C@]2(C)CC[C@@H](C(=C)C(=O)OCC)[C@H](O)[C@@H]12
InChIInChI=1S/C17H26O4/c1-5-21-16(20)11(3)12-8-9-17(4)13(18)7-6-10(2)14(17)15(12)19/h12-15,18-19H,2-3,5-9H2,1,4H3/t12-,13+,14+,15-,17-/m0/s1
InChIKeyFIFQGYSWRXETDB-CLBVLKOUSA-N
MW294.39 g/mol
LogP2.21
Rot. Bonds3

About ethyl 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate

ethyl 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate (PubChem CID 10924365) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is ethyl 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
PubChem CID10924365
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Nameethyl 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate
SMILESC=C1CC[C@@H](O)[C@]2(C)CC[C@@H](C(=C)C(=O)OCC)[C@H](O)[C@@H]12
InChIInChI=1S/C17H26O4/c1-5-21-16(20)11(3)12-8-9-17(4)13(18)7-6-10(2)14(17)15(12)19/h12-15,18-19H,2-3,5-9H2,1,4H3/t12-,13+,14+,15-,17-/m0/s1
InChIKeyFIFQGYSWRXETDB-CLBVLKOUSA-N
XLogP2.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-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 ethyl 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate?
The IUPAC name of ethyl 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate (CID 10924365) is ethyl 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate is C=C1CC[C@@H](O)[C@]2(C)CC[C@@H](C(=C)C(=O)OCC)[C@H](O)[C@@H]12.
What is the InChIKey of ethyl 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate?
The InChIKey is FIFQGYSWRXETDB-CLBVLKOUSA-N. The full InChI is InChI=1S/C17H26O4/c1-5-21-16(20)11(3)12-8-9-17(4)13(18)7-6-10(2)14(17)15(12)19/h12-15,18-19H,2-3,5-9H2,1,4H3/t12-,13+,14+,15-,17-/m0/s1.
What are the key properties of ethyl 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate?
ethyl 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate has a molecular weight of 294.39 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2S,4aR,5R,8aS)-1,5-dihydroxy-4a-methyl-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoate is sourced from PubChem (CID 10924365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).