[(2R,3R,4S,4aS,8aR)-4-[(3S)-3-acetyloxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-6-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate

C24H36O5 — CID 163061983

IUPAC[(2R,3R,4S,4aS,8aR)-4-[(3S)-3-acetyloxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-6-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate
SMILESC=C[C@](C)(CC[C@]1(C)[C@@H](C)[C@H](OC(C)=O)C[C@@]2(C)C(C)=CC(=O)C[C@@H]12)OC(C)=O
InChIInChI=1S/C24H36O5/c1-9-22(6,29-18(5)26)10-11-23(7)16(3)20(28-17(4)25)14-24(8)15(2)12-19(27)13-21(23)24/h9,12,16,20-21H,1,10-11,13-14H2,2-8H3/t16-,20+,21-,22+,23+,24-/m0/s1
InChIKeyNGULWIXAWSNSRI-NQTWHEGUSA-N
MW404.55 g/mol
LogP4.79
Rot. Bonds6

About [(2R,3R,4S,4aS,8aR)-4-[(3S)-3-acetyloxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-6-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate

[(2R,3R,4S,4aS,8aR)-4-[(3S)-3-acetyloxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-6-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate (PubChem CID 163061983) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is [(2R,3R,4S,4aS,8aR)-4-[(3S)-3-acetyloxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-6-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,4aS,8aR)-4-[(3S)-3-acetyloxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-6-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate
PubChem CID163061983
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name[(2R,3R,4S,4aS,8aR)-4-[(3S)-3-acetyloxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-6-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate
SMILESC=C[C@](C)(CC[C@]1(C)[C@@H](C)[C@H](OC(C)=O)C[C@@]2(C)C(C)=CC(=O)C[C@@H]12)OC(C)=O
InChIInChI=1S/C24H36O5/c1-9-22(6,29-18(5)26)10-11-23(7)16(3)20(28-17(4)25)14-24(8)15(2)12-19(27)13-21(23)24/h9,12,16,20-21H,1,10-11,13-14H2,2-8H3/t16-,20+,21-,22+,23+,24-/m0/s1
InChIKeyNGULWIXAWSNSRI-NQTWHEGUSA-N
XLogP4.79
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,4aS,8aR)-4-[(3S)-3-acetyloxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-6-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate with MolForge

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Related Compounds

(4aR,8S,8aS)-8-[(3R)-3-hydroxy-3-methylpent-4-enyl]-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 129316698
[(2'S,3S,3'S,4R,4aR,8aS)-2'-[(2S)-2-hydroxybut-3-en-2-yl]-3,8,8a-trimethyl-6-oxospiro[2,3,4a,5-tetrahydro-1H-naphthalene-4,4'-oxolane]-3'-yl] acetate
CID 162879921
(3S)-5-[(1R,2S,3R,4aR,8aR)-3-hydroxy-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
CID 163028565
methyl (E)-5-[(1R,2S,3R,4aR,6S,8aR)-3-acetyloxy-6-hydroxy-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate
CID 101036868
[3-acetyloxy-4-(3-acetyloxy-3-methylpent-4-enyl)-3,4a,8,8-tetramethyl-2,4,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
CID 4995573
ethyl (E)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enoate
CID 11131790
[5-(2,5-dimethyl-6-methylidenecyclohex-2-en-1-yl)-3-methylpent-1-en-3-yl] acetate
CID 23425312
[5-[2-(acetyloxymethyl)-1,4a,5-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 162888777
[(3R)-5-[(2S,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate
CID 92855270
[(3R)-5-[(2R,3S)-3-ethyl-3-methyloxiran-2-yl]-3-methylpent-1-en-3-yl] acetate
CID 92855269
(3R)-5-[(1S,2R,4aR,8aS)-1,2,4a,5-tetramethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]-3-methylpentanoic acid
CID 38359358
[(1S)-2-formyl-4-oxocyclopent-2-en-1-yl] acetate
CID 22812774

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,4aS,8aR)-4-[(3S)-3-acetyloxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-6-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate?
The IUPAC name of [(2R,3R,4S,4aS,8aR)-4-[(3S)-3-acetyloxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-6-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate (CID 163061983) is [(2R,3R,4S,4aS,8aR)-4-[(3S)-3-acetyloxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-6-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,4aS,8aR)-4-[(3S)-3-acetyloxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-6-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate?
The canonical SMILES for [(2R,3R,4S,4aS,8aR)-4-[(3S)-3-acetyloxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-6-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate is C=C[C@](C)(CC[C@]1(C)[C@@H](C)[C@H](OC(C)=O)C[C@@]2(C)C(C)=CC(=O)C[C@@H]12)OC(C)=O.
What is the InChIKey of [(2R,3R,4S,4aS,8aR)-4-[(3S)-3-acetyloxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-6-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate?
The InChIKey is NGULWIXAWSNSRI-NQTWHEGUSA-N. The full InChI is InChI=1S/C24H36O5/c1-9-22(6,29-18(5)26)10-11-23(7)16(3)20(28-17(4)25)14-24(8)15(2)12-19(27)13-21(23)24/h9,12,16,20-21H,1,10-11,13-14H2,2-8H3/t16-,20+,21-,22+,23+,24-/m0/s1.
What are the key properties of [(2R,3R,4S,4aS,8aR)-4-[(3S)-3-acetyloxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-6-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate?
[(2R,3R,4S,4aS,8aR)-4-[(3S)-3-acetyloxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-6-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate has a molecular weight of 404.55 g/mol, XLogP of 4.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,4aS,8aR)-4-[(3S)-3-acetyloxy-3-methylpent-4-enyl]-3,4,8,8a-tetramethyl-6-oxo-2,3,4a,5-tetrahydro-1H-naphthalen-2-yl] acetate is sourced from PubChem (CID 163061983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).