(Z)-5-[(1R,2S,4aS,6R,8aS)-2-formyl-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

C20H32O4 — CID 163000717

IUPAC(Z)-5-[(1R,2S,4aS,6R,8aS)-2-formyl-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
SMILESC/C(=C/C(=O)O)CC[C@@H]1[C@@H](C=O)CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]12C
InChIInChI=1S/C20H32O4/c1-13(11-18(23)24)5-7-15-14(12-21)6-8-16-19(2,3)17(22)9-10-20(15,16)4/h11-12,14-17,22H,5-10H2,1-4H3,(H,23,24)/b13-11-/t14-,15-,16-,17-,20+/m1/s1
InChIKeyUPMMAPPZJDCFOS-CDKJLXNJSA-N
MW336.47 g/mol
LogP3.83
Rot. Bonds5

About (Z)-5-[(1R,2S,4aS,6R,8aS)-2-formyl-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

(Z)-5-[(1R,2S,4aS,6R,8aS)-2-formyl-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid (PubChem CID 163000717) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (Z)-5-[(1R,2S,4aS,6R,8aS)-2-formyl-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid.

Molecular Properties

Compound Name(Z)-5-[(1R,2S,4aS,6R,8aS)-2-formyl-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
PubChem CID163000717
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(Z)-5-[(1R,2S,4aS,6R,8aS)-2-formyl-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
SMILESC/C(=C/C(=O)O)CC[C@@H]1[C@@H](C=O)CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]12C
InChIInChI=1S/C20H32O4/c1-13(11-18(23)24)5-7-15-14(12-21)6-8-16-19(2,3)17(22)9-10-20(15,16)4/h11-12,14-17,22H,5-10H2,1-4H3,(H,23,24)/b13-11-/t14-,15-,16-,17-,20+/m1/s1
InChIKeyUPMMAPPZJDCFOS-CDKJLXNJSA-N
XLogP3.83
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.83
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'}

Analyze (Z)-5-[(1R,2S,4aS,6R,8aS)-2-formyl-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid with MolForge

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Related Compounds

(E)-5-[(1S,2S,4aS,6R,8aR)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
CID 177458657
(E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methyl-N-[(1-phenyltriazol-4-yl)methyl]pent-2-enamide
CID 170565485
(E)-5-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
CID 15558527
(E)-5-[(1R,4aS,6R,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-N-(4-hydroxyphenyl)-3-methylpent-2-enamide
CID 154635122
5-(6-acetyloxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-2-enoic acid
CID 162991598
5-[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 85317777
5,6-bis(hydroxymethyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 162816441
(E)-5-[(1S,2R,4aS,8aS)-2,5,8a-trimethyl-2-(4-methylpent-3-enyl)-1,3,4,4a,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 101269518
5-(5-hydroxy-3-methylpent-3-enyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 162935305
(2S,4aS,5R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(3E,7E)-4,8-dimethyl-10-[(4R)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]deca-3,7-dienyl]-1,1,4a-trimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-ol
CID 11227371
[(1S,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
CID 10582528
methyl 2-(2-acetyloxy-6-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)acetate
CID 14355062

Frequently Asked Questions

What is the IUPAC name of (Z)-5-[(1R,2S,4aS,6R,8aS)-2-formyl-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid?
The IUPAC name of (Z)-5-[(1R,2S,4aS,6R,8aS)-2-formyl-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid (CID 163000717) is (Z)-5-[(1R,2S,4aS,6R,8aS)-2-formyl-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid.
What is the SMILES notation for (Z)-5-[(1R,2S,4aS,6R,8aS)-2-formyl-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid?
The canonical SMILES for (Z)-5-[(1R,2S,4aS,6R,8aS)-2-formyl-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid is C/C(=C/C(=O)O)CC[C@@H]1[C@@H](C=O)CC[C@@H]2C(C)(C)[C@H](O)CC[C@@]12C.
What is the InChIKey of (Z)-5-[(1R,2S,4aS,6R,8aS)-2-formyl-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid?
The InChIKey is UPMMAPPZJDCFOS-CDKJLXNJSA-N. The full InChI is InChI=1S/C20H32O4/c1-13(11-18(23)24)5-7-15-14(12-21)6-8-16-19(2,3)17(22)9-10-20(15,16)4/h11-12,14-17,22H,5-10H2,1-4H3,(H,23,24)/b13-11-/t14-,15-,16-,17-,20+/m1/s1.
What are the key properties of (Z)-5-[(1R,2S,4aS,6R,8aS)-2-formyl-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid?
(Z)-5-[(1R,2S,4aS,6R,8aS)-2-formyl-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid has a molecular weight of 336.47 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[(1R,2S,4aS,6R,8aS)-2-formyl-6-hydroxy-5,5,8a-trimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]-3-methylpent-2-enoic acid is sourced from PubChem (CID 163000717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).