(1S,4aR,5S,8S,8aR)-8-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

C22H32O4 — CID 162968806

IUPAC(1S,4aR,5S,8S,8aR)-8-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESC=C/C(C)=C\C[C@H]1C(=C)C[C@H](OC(C)=O)[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O
InChIInChI=1S/C22H32O4/c1-7-14(2)9-10-17-15(3)13-18(26-16(4)23)19-21(17,5)11-8-12-22(19,6)20(24)25/h7,9,17-19H,1,3,8,10-13H2,2,4-6H3,(H,24,25)/b14-9-/t17-,18-,19+,21+,22-/m0/s1
InChIKeyQEGKOTVMJLTBMK-FWNULOIDSA-N
MW360.49 g/mol
LogP4.91
Rot. Bonds5

About (1S,4aR,5S,8S,8aR)-8-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid

(1S,4aR,5S,8S,8aR)-8-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (PubChem CID 162968806) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (1S,4aR,5S,8S,8aR)-8-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4aR,5S,8S,8aR)-8-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
PubChem CID162968806
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(1S,4aR,5S,8S,8aR)-8-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
SMILESC=C/C(C)=C\C[C@H]1C(=C)C[C@H](OC(C)=O)[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O
InChIInChI=1S/C22H32O4/c1-7-14(2)9-10-17-15(3)13-18(26-16(4)23)19-21(17,5)11-8-12-22(19,6)20(24)25/h7,9,17-19H,1,3,8,10-13H2,2,4-6H3,(H,24,25)/b14-9-/t17-,18-,19+,21+,22-/m0/s1
InChIKeyQEGKOTVMJLTBMK-FWNULOIDSA-N
XLogP4.91
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,4aR,5S,8S,8aS)-8-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 162968808
(1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-(3-methylpenta-2,4-dienyl)-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 121225492
(1S,4aS,5R,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 154497753
methyl (1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 11726842
[(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
CID 164614084
(1S,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 163084348
[(1S,4aS,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
CID 162860414
(1S,4aR,5S,8aR)-5-[(E)-4,5-dihydroxy-3-methylpent-2-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 25180951
5-[3-(hydroxymethyl)penta-2,4-dienyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 74338053
(2S,4R,4aS,8aR)-4a,8,8-trimethyl-3-methylidene-4-[(2E)-3-methylpenta-2,4-dienyl]-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol
CID 163095284
(1R,2R,4aR,5S,8aR)-2-hydroxy-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 154776181
[(1R,4R,4aR,7S,8aR)-4-[(2S,3R)-2-acetyloxy-3-hydroxy-3-methylpent-4-enyl]-7-bromo-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 163072587

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,5S,8S,8aR)-8-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The IUPAC name of (1S,4aR,5S,8S,8aR)-8-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid (CID 162968806) is (1S,4aR,5S,8S,8aR)-8-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid.
What is the SMILES notation for (1S,4aR,5S,8S,8aR)-8-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The canonical SMILES for (1S,4aR,5S,8S,8aR)-8-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is C=C/C(C)=C\C[C@H]1C(=C)C[C@H](OC(C)=O)[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O.
What is the InChIKey of (1S,4aR,5S,8S,8aR)-8-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
The InChIKey is QEGKOTVMJLTBMK-FWNULOIDSA-N. The full InChI is InChI=1S/C22H32O4/c1-7-14(2)9-10-17-15(3)13-18(26-16(4)23)19-21(17,5)11-8-12-22(19,6)20(24)25/h7,9,17-19H,1,3,8,10-13H2,2,4-6H3,(H,24,25)/b14-9-/t17-,18-,19+,21+,22-/m0/s1.
What are the key properties of (1S,4aR,5S,8S,8aR)-8-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid?
(1S,4aR,5S,8S,8aR)-8-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid has a molecular weight of 360.49 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,5S,8S,8aR)-8-acetyloxy-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid is sourced from PubChem (CID 162968806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).