(Z)-5-[(1S,2R,4aR,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoic acid

C20H30O4 — CID 38355618

IUPAC(Z)-5-[(1S,2R,4aR,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoic acid
SMILESC[C@@H]1CC[C@@]2(C)C(C=O)=CCC[C@@H]2[C@@]1(C)CC/C(=C/C(=O)O)CO
InChIInChI=1S/C20H30O4/c1-14-7-9-20(3)16(13-22)5-4-6-17(20)19(14,2)10-8-15(12-21)11-18(23)24/h5,11,13-14,17,21H,4,6-10,12H2,1-3H3,(H,23,24)/b15-11-/t14-,17-,19+,20+/m1/s1
InChIKeyAVRIRMRRWLLLDT-CBYQQGIISA-N
MW334.46 g/mol
LogP3.75
Rot. Bonds6

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

(Z)-5-[(1S,2R,4aR,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoic acid (PubChem CID 38355618) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (Z)-5-[(1S,2R,4aR,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoic acid.

Molecular Properties

Compound Name(Z)-5-[(1S,2R,4aR,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoic acid
PubChem CID38355618
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(Z)-5-[(1S,2R,4aR,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoic acid
SMILESC[C@@H]1CC[C@@]2(C)C(C=O)=CCC[C@@H]2[C@@]1(C)CC/C(=C/C(=O)O)CO
InChIInChI=1S/C20H30O4/c1-14-7-9-20(3)16(13-22)5-4-6-17(20)19(14,2)10-8-15(12-21)11-18(23)24/h5,11,13-14,17,21H,4,6-10,12H2,1-3H3,(H,23,24)/b15-11-/t14-,17-,19+,20+/m1/s1
InChIKeyAVRIRMRRWLLLDT-CBYQQGIISA-N
XLogP3.75
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (Z)-5-[(1S,2R,4aR,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoic acid?
The IUPAC name of (Z)-5-[(1S,2R,4aR,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoic acid (CID 38355618) is (Z)-5-[(1S,2R,4aR,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoic acid.
What is the SMILES notation for (Z)-5-[(1S,2R,4aR,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoic acid?
The canonical SMILES for (Z)-5-[(1S,2R,4aR,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoic acid is C[C@@H]1CC[C@@]2(C)C(C=O)=CCC[C@@H]2[C@@]1(C)CC/C(=C/C(=O)O)CO.
What is the InChIKey of (Z)-5-[(1S,2R,4aR,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoic acid?
The InChIKey is AVRIRMRRWLLLDT-CBYQQGIISA-N. The full InChI is InChI=1S/C20H30O4/c1-14-7-9-20(3)16(13-22)5-4-6-17(20)19(14,2)10-8-15(12-21)11-18(23)24/h5,11,13-14,17,21H,4,6-10,12H2,1-3H3,(H,23,24)/b15-11-/t14-,17-,19+,20+/m1/s1.
What are the key properties of (Z)-5-[(1S,2R,4aR,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoic acid?
(Z)-5-[(1S,2R,4aR,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoic acid has a molecular weight of 334.46 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[(1S,2R,4aR,8aR)-5-formyl-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-(hydroxymethyl)pent-2-enoic acid is sourced from PubChem (CID 38355618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).