methyl (4S,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-4-hydroxy-6-(hydroxymethyl)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate

C20H28O5 — CID 10383128

IUPACmethyl (4S,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-4-hydroxy-6-(hydroxymethyl)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate
SMILESCOC(=O)C1=CC[C@H](O)[C@@H]2[C@@H](CCc3ccoc3)[C@H](CO)CC[C@@]12C
InChIInChI=1S/C20H28O5/c1-20-9-7-14(11-21)15(4-3-13-8-10-25-12-13)18(20)17(22)6-5-16(20)19(23)24-2/h5,8,10,12,14-15,17-18,21-22H,3-4,6-7,9,11H2,1-2H3/t14-,15-,17-,18-,20-/m0/s1
InChIKeyCBWDTDLEBVVBMS-FKWRQYOWSA-N
MW348.44 g/mol
LogP2.72
Rot. Bonds5

About methyl (4S,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-4-hydroxy-6-(hydroxymethyl)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate

methyl (4S,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-4-hydroxy-6-(hydroxymethyl)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate (PubChem CID 10383128) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is methyl (4S,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-4-hydroxy-6-(hydroxymethyl)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4S,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-4-hydroxy-6-(hydroxymethyl)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate
PubChem CID10383128
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Namemethyl (4S,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-4-hydroxy-6-(hydroxymethyl)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate
SMILESCOC(=O)C1=CC[C@H](O)[C@@H]2[C@@H](CCc3ccoc3)[C@H](CO)CC[C@@]12C
InChIInChI=1S/C20H28O5/c1-20-9-7-14(11-21)15(4-3-13-8-10-25-12-13)18(20)17(22)6-5-16(20)19(23)24-2/h5,8,10,12,14-15,17-18,21-22H,3-4,6-7,9,11H2,1-2H3/t14-,15-,17-,18-,20-/m0/s1
InChIKeyCBWDTDLEBVVBMS-FKWRQYOWSA-N
XLogP2.72
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (4S,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-4-hydroxy-6-(hydroxymethyl)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-4-hydroxy-6-(hydroxymethyl)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate?
The IUPAC name of methyl (4S,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-4-hydroxy-6-(hydroxymethyl)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate (CID 10383128) is methyl (4S,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-4-hydroxy-6-(hydroxymethyl)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (4S,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-4-hydroxy-6-(hydroxymethyl)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (4S,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-4-hydroxy-6-(hydroxymethyl)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate is COC(=O)C1=CC[C@H](O)[C@@H]2[C@@H](CCc3ccoc3)[C@H](CO)CC[C@@]12C.
What is the InChIKey of methyl (4S,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-4-hydroxy-6-(hydroxymethyl)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate?
The InChIKey is CBWDTDLEBVVBMS-FKWRQYOWSA-N. The full InChI is InChI=1S/C20H28O5/c1-20-9-7-14(11-21)15(4-3-13-8-10-25-12-13)18(20)17(22)6-5-16(20)19(23)24-2/h5,8,10,12,14-15,17-18,21-22H,3-4,6-7,9,11H2,1-2H3/t14-,15-,17-,18-,20-/m0/s1.
What are the key properties of methyl (4S,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-4-hydroxy-6-(hydroxymethyl)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate?
methyl (4S,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-4-hydroxy-6-(hydroxymethyl)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,4aR,5S,6R,8aR)-5-[2-(furan-3-yl)ethyl]-4-hydroxy-6-(hydroxymethyl)-8a-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalene-1-carboxylate is sourced from PubChem (CID 10383128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).