(E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid

C22H32O5 — CID 45359950

IUPAC(E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid
SMILESCC(=O)OC/C(=C/C(=O)O)CC[C@@H]1C(C=O)=CC[C@@H]2C(C)(C)CCC[C@@]12C
InChIInChI=1S/C22H32O5/c1-15(24)27-14-16(12-20(25)26)6-8-18-17(13-23)7-9-19-21(2,3)10-5-11-22(18,19)4/h7,12-13,18-19H,5-6,8-11,14H2,1-4H3,(H,25,26)/b16-12+/t18-,19-,22+/m1/s1
InChIKeyKLGPVOFVVYHEGO-VBIQWIQDSA-N
MW376.49 g/mol
LogP4.32
Rot. Bonds7

About (E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid

(E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid (PubChem CID 45359950) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is (E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid
PubChem CID45359950
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name(E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid
SMILESCC(=O)OC/C(=C/C(=O)O)CC[C@@H]1C(C=O)=CC[C@@H]2C(C)(C)CCC[C@@]12C
InChIInChI=1S/C22H32O5/c1-15(24)27-14-16(12-20(25)26)6-8-18-17(13-23)7-9-19-21(2,3)10-5-11-22(18,19)4/h7,12-13,18-19H,5-6,8-11,14H2,1-4H3,(H,25,26)/b16-12+/t18-,19-,22+/m1/s1
InChIKeyKLGPVOFVVYHEGO-VBIQWIQDSA-N
XLogP4.32
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid?
The IUPAC name of (E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid (CID 45359950) is (E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid.
What is the SMILES notation for (E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid?
The canonical SMILES for (E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid is CC(=O)OC/C(=C/C(=O)O)CC[C@@H]1C(C=O)=CC[C@@H]2C(C)(C)CCC[C@@]12C.
What is the InChIKey of (E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid?
The InChIKey is KLGPVOFVVYHEGO-VBIQWIQDSA-N. The full InChI is InChI=1S/C22H32O5/c1-15(24)27-14-16(12-20(25)26)6-8-18-17(13-23)7-9-19-21(2,3)10-5-11-22(18,19)4/h7,12-13,18-19H,5-6,8-11,14H2,1-4H3,(H,25,26)/b16-12+/t18-,19-,22+/m1/s1.
What are the key properties of (E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid?
(E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid has a molecular weight of 376.49 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[(1S,4aR,8aR)-2-formyl-5,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-(acetyloxymethyl)pent-2-enoic acid is sourced from PubChem (CID 45359950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).