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

C28H36O6 — CID 73345217

IUPAC[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 4-methylbenzoate
SMILESC=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(OC(=O)c1ccc(C)cc1)C1=CCOC1=O
InChIInChI=1S/C28H36O6/c1-17-5-8-19(9-6-17)25(31)34-22(20-12-14-33-26(20)32)15-21-18(2)7-10-23-27(21,3)13-11-24(30)28(23,4)16-29/h5-6,8-9,12,21-24,29-30H,2,7,10-11,13-16H2,1,3-4H3/t21-,22?,23+,24-,27+,28+/m1/s1
InChIKeySADURYOHYPUEPN-UXDDZUJISA-N
MW468.59 g/mol
LogP4.14
Rot. Bonds6

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

[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 4-methylbenzoate (PubChem CID 73345217) has the molecular formula C28H36O6 and a molecular weight of 468.59 g/mol. Its IUPAC name is [2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 4-methylbenzoate
PubChem CID73345217
Molecular FormulaC28H36O6
Molecular Weight468.59 g/mol
Exact Mass468.25
IUPAC Name[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 4-methylbenzoate
SMILESC=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(OC(=O)c1ccc(C)cc1)C1=CCOC1=O
InChIInChI=1S/C28H36O6/c1-17-5-8-19(9-6-17)25(31)34-22(20-12-14-33-26(20)32)15-21-18(2)7-10-23-27(21,3)13-11-24(30)28(23,4)16-29/h5-6,8-9,12,21-24,29-30H,2,7,10-11,13-16H2,1,3-4H3/t21-,22?,23+,24-,27+,28+/m1/s1
InChIKeySADURYOHYPUEPN-UXDDZUJISA-N
XLogP4.14
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.59
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 4-methylbenzoate?
The IUPAC name of [2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 4-methylbenzoate (CID 73345217) is [2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 4-methylbenzoate.
What is the SMILES notation for [2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 4-methylbenzoate?
The canonical SMILES for [2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 4-methylbenzoate is C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC(OC(=O)c1ccc(C)cc1)C1=CCOC1=O.
What is the InChIKey of [2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 4-methylbenzoate?
The InChIKey is SADURYOHYPUEPN-UXDDZUJISA-N. The full InChI is InChI=1S/C28H36O6/c1-17-5-8-19(9-6-17)25(31)34-22(20-12-14-33-26(20)32)15-21-18(2)7-10-23-27(21,3)13-11-24(30)28(23,4)16-29/h5-6,8-9,12,21-24,29-30H,2,7,10-11,13-16H2,1,3-4H3/t21-,22?,23+,24-,27+,28+/m1/s1.
What are the key properties of [2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 4-methylbenzoate?
[2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 4-methylbenzoate has a molecular weight of 468.59 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-(5-oxo-2H-furan-4-yl)ethyl] 4-methylbenzoate is sourced from PubChem (CID 73345217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).