ethyl 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]benzoate

C23H32O4 — CID 164522854

IUPACethyl 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]benzoate
SMILESC=C1CCC2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@@H]1c1ccccc1C(=O)OCC
InChIInChI=1S/C23H32O4/c1-5-27-21(26)17-9-7-6-8-16(17)20-15(2)10-11-18-22(20,3)13-12-19(25)23(18,4)14-24/h6-9,18-20,24-25H,2,5,10-14H2,1,3-4H3/t18?,19-,20+,22+,23+/m1/s1
InChIKeyZBPNFWNQTZSDKO-FRHXUFQCSA-N
MW372.51 g/mol
LogP4.07
Rot. Bonds4

About ethyl 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]benzoate

ethyl 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]benzoate (PubChem CID 164522854) has the molecular formula C23H32O4 and a molecular weight of 372.51 g/mol. Its IUPAC name is ethyl 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]benzoate
PubChem CID164522854
Molecular FormulaC23H32O4
Molecular Weight372.51 g/mol
Exact Mass372.23
IUPAC Nameethyl 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]benzoate
SMILESC=C1CCC2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@@H]1c1ccccc1C(=O)OCC
InChIInChI=1S/C23H32O4/c1-5-27-21(26)17-9-7-6-8-16(17)20-15(2)10-11-18-22(20,3)13-12-19(25)23(18,4)14-24/h6-9,18-20,24-25H,2,5,10-14H2,1,3-4H3/t18?,19-,20+,22+,23+/m1/s1
InChIKeyZBPNFWNQTZSDKO-FRHXUFQCSA-N
XLogP4.07
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]benzoate?
The IUPAC name of ethyl 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]benzoate (CID 164522854) is ethyl 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]benzoate.
What is the SMILES notation for ethyl 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]benzoate?
The canonical SMILES for ethyl 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]benzoate is C=C1CCC2[C@](C)(CO)[C@H](O)CC[C@]2(C)[C@@H]1c1ccccc1C(=O)OCC.
What is the InChIKey of ethyl 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]benzoate?
The InChIKey is ZBPNFWNQTZSDKO-FRHXUFQCSA-N. The full InChI is InChI=1S/C23H32O4/c1-5-27-21(26)17-9-7-6-8-16(17)20-15(2)10-11-18-22(20,3)13-12-19(25)23(18,4)14-24/h6-9,18-20,24-25H,2,5,10-14H2,1,3-4H3/t18?,19-,20+,22+,23+/m1/s1.
What are the key properties of ethyl 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]benzoate?
ethyl 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]benzoate has a molecular weight of 372.51 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]benzoate is sourced from PubChem (CID 164522854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).