[(1S,4aR,5S,6S,8aS)-5-formyl-6-[(4-methoxyphenyl)methoxy]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate

C25H34O5 — CID 53343296

IUPAC[(1S,4aR,5S,6S,8aS)-5-formyl-6-[(4-methoxyphenyl)methoxy]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
SMILESC=C1CC[C@H]2[C@](C)(C=O)[C@@H](OCc3ccc(OC)cc3)CC[C@]2(C)[C@H]1COC(C)=O
InChIInChI=1S/C25H34O5/c1-17-6-11-22-24(3,21(17)15-29-18(2)27)13-12-23(25(22,4)16-26)30-14-19-7-9-20(28-5)10-8-19/h7-10,16,21-23H,1,6,11-15H2,2-5H3/t21-,22+,23-,24+,25-/m0/s1
InChIKeyPXPZYRPTNOMUIQ-KKGFQHLNSA-N
MW414.54 g/mol
LogP4.73
Rot. Bonds7

About [(1S,4aR,5S,6S,8aS)-5-formyl-6-[(4-methoxyphenyl)methoxy]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate

[(1S,4aR,5S,6S,8aS)-5-formyl-6-[(4-methoxyphenyl)methoxy]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate (PubChem CID 53343296) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is [(1S,4aR,5S,6S,8aS)-5-formyl-6-[(4-methoxyphenyl)methoxy]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,4aR,5S,6S,8aS)-5-formyl-6-[(4-methoxyphenyl)methoxy]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
PubChem CID53343296
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name[(1S,4aR,5S,6S,8aS)-5-formyl-6-[(4-methoxyphenyl)methoxy]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
SMILESC=C1CC[C@H]2[C@](C)(C=O)[C@@H](OCc3ccc(OC)cc3)CC[C@]2(C)[C@H]1COC(C)=O
InChIInChI=1S/C25H34O5/c1-17-6-11-22-24(3,21(17)15-29-18(2)27)13-12-23(25(22,4)16-26)30-14-19-7-9-20(28-5)10-8-19/h7-10,16,21-23H,1,6,11-15H2,2-5H3/t21-,22+,23-,24+,25-/m0/s1
InChIKeyPXPZYRPTNOMUIQ-KKGFQHLNSA-N
XLogP4.73
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4aR,5S,6S,8aS)-5-formyl-6-[(4-methoxyphenyl)methoxy]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate?
The IUPAC name of [(1S,4aR,5S,6S,8aS)-5-formyl-6-[(4-methoxyphenyl)methoxy]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate (CID 53343296) is [(1S,4aR,5S,6S,8aS)-5-formyl-6-[(4-methoxyphenyl)methoxy]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate.
What is the SMILES notation for [(1S,4aR,5S,6S,8aS)-5-formyl-6-[(4-methoxyphenyl)methoxy]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate?
The canonical SMILES for [(1S,4aR,5S,6S,8aS)-5-formyl-6-[(4-methoxyphenyl)methoxy]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate is C=C1CC[C@H]2[C@](C)(C=O)[C@@H](OCc3ccc(OC)cc3)CC[C@]2(C)[C@H]1COC(C)=O.
What is the InChIKey of [(1S,4aR,5S,6S,8aS)-5-formyl-6-[(4-methoxyphenyl)methoxy]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate?
The InChIKey is PXPZYRPTNOMUIQ-KKGFQHLNSA-N. The full InChI is InChI=1S/C25H34O5/c1-17-6-11-22-24(3,21(17)15-29-18(2)27)13-12-23(25(22,4)16-26)30-14-19-7-9-20(28-5)10-8-19/h7-10,16,21-23H,1,6,11-15H2,2-5H3/t21-,22+,23-,24+,25-/m0/s1.
What are the key properties of [(1S,4aR,5S,6S,8aS)-5-formyl-6-[(4-methoxyphenyl)methoxy]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate?
[(1S,4aR,5S,6S,8aS)-5-formyl-6-[(4-methoxyphenyl)methoxy]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate has a molecular weight of 414.54 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4aR,5S,6S,8aS)-5-formyl-6-[(4-methoxyphenyl)methoxy]-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate is sourced from PubChem (CID 53343296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).