[(Z)-5-[(1S,3S,4aS,5R,7S,8aR)-3,7-diacetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate

C28H42O8 — CID 10601684

IUPAC[(Z)-5-[(1S,3S,4aS,5R,7S,8aR)-3,7-diacetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
SMILESC=C1[C@@H](OC(C)=O)C[C@@H]2[C@](C)(COC(C)=O)C[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]1CC/C(C)=C\COC(C)=O
InChIInChI=1S/C28H42O8/c1-17(11-12-33-19(3)29)9-10-24-18(2)25(36-22(6)32)13-26-27(7,16-34-20(4)30)14-23(35-21(5)31)15-28(24,26)8/h11,23-26H,2,9-10,12-16H2,1,3-8H3/b17-11-/t23-,24-,25+,26-,27+,28+/m1/s1
InChIKeyNBOXEFZDDLYAKH-FGNAORNQSA-N
MW506.64 g/mol
LogP4.70
Rot. Bonds9

About [(Z)-5-[(1S,3S,4aS,5R,7S,8aR)-3,7-diacetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate

[(Z)-5-[(1S,3S,4aS,5R,7S,8aR)-3,7-diacetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate (PubChem CID 10601684) has the molecular formula C28H42O8 and a molecular weight of 506.64 g/mol. Its IUPAC name is [(Z)-5-[(1S,3S,4aS,5R,7S,8aR)-3,7-diacetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate.

Molecular Properties

Compound Name[(Z)-5-[(1S,3S,4aS,5R,7S,8aR)-3,7-diacetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
PubChem CID10601684
Molecular FormulaC28H42O8
Molecular Weight506.64 g/mol
Exact Mass506.29
IUPAC Name[(Z)-5-[(1S,3S,4aS,5R,7S,8aR)-3,7-diacetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
SMILESC=C1[C@@H](OC(C)=O)C[C@@H]2[C@](C)(COC(C)=O)C[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]1CC/C(C)=C\COC(C)=O
InChIInChI=1S/C28H42O8/c1-17(11-12-33-19(3)29)9-10-24-18(2)25(36-22(6)32)13-26-27(7,16-34-20(4)30)14-23(35-21(5)31)15-28(24,26)8/h11,23-26H,2,9-10,12-16H2,1,3-8H3/b17-11-/t23-,24-,25+,26-,27+,28+/m1/s1
InChIKeyNBOXEFZDDLYAKH-FGNAORNQSA-N
XLogP4.70
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(Z)-5-[(1S,3S,4aS,5R,7S,8aR)-3,7-diacetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(E)-5-[(1R,5S,8aS)-5-(acetyloxymethyl)-3,7-dihydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] 2-methylbutanoate
CID 23872136
[(Z)-5-(3-acetyloxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-(acetyloxymethyl)pent-2-enyl] acetate
CID 23757246
[(2R,4R,4aS,8aS)-4-[(E)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl] acetate
CID 101268810
[5-(3,3-dimethylaziridin-2-yl)-3-methylpent-2-enyl] acetate
CID 118210858
[(E)-5-[(2S)-3,3-dimethylaziridin-2-yl]-3-methylpent-2-enyl] acetate
CID 99770169
[(E)-5-[(1S,4aS,5R,8aS)-2,5-bis(acetyloxymethyl)-5,8a-dimethyl-6-oxo-4,4a,7,8-tetrahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 163028660
[(E)-3-methyl-5-[(2S)-1,3,3-trimethylaziridin-2-yl]pent-2-enyl] acetate
CID 99770563
[(E,5E)-5-[(4R,6R)-4-acetyloxy-2,2,6-trimethylcyclohexylidene]-3-methyl-4-oxopent-2-enyl] acetate
CID 10427127
[(Z)-5-(1,3-dioxolan-2-yl)-3-methylpent-2-enyl] acetate
CID 10703831
methyl (1S,4aR,5S,8aR)-5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate
CID 6440360
methyl 5-[(E)-5-acetyloxy-3-methylpent-3-enyl]-4a-methyl-6-methylidene-1,2,3,4,5,7,8,8a-octahydronaphthalene-1-carboxylate
CID 129316964
(2S,4R,4aS,6S,8R,8aR)-4-(hydroxymethyl)-8-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4,8a-dimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene-2,6-diol
CID 100933185

Frequently Asked Questions

What is the IUPAC name of [(Z)-5-[(1S,3S,4aS,5R,7S,8aR)-3,7-diacetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate?
The IUPAC name of [(Z)-5-[(1S,3S,4aS,5R,7S,8aR)-3,7-diacetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate (CID 10601684) is [(Z)-5-[(1S,3S,4aS,5R,7S,8aR)-3,7-diacetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate.
What is the SMILES notation for [(Z)-5-[(1S,3S,4aS,5R,7S,8aR)-3,7-diacetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate?
The canonical SMILES for [(Z)-5-[(1S,3S,4aS,5R,7S,8aR)-3,7-diacetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate is C=C1[C@@H](OC(C)=O)C[C@@H]2[C@](C)(COC(C)=O)C[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]1CC/C(C)=C\COC(C)=O.
What is the InChIKey of [(Z)-5-[(1S,3S,4aS,5R,7S,8aR)-3,7-diacetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate?
The InChIKey is NBOXEFZDDLYAKH-FGNAORNQSA-N. The full InChI is InChI=1S/C28H42O8/c1-17(11-12-33-19(3)29)9-10-24-18(2)25(36-22(6)32)13-26-27(7,16-34-20(4)30)14-23(35-21(5)31)15-28(24,26)8/h11,23-26H,2,9-10,12-16H2,1,3-8H3/b17-11-/t23-,24-,25+,26-,27+,28+/m1/s1.
What are the key properties of [(Z)-5-[(1S,3S,4aS,5R,7S,8aR)-3,7-diacetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate?
[(Z)-5-[(1S,3S,4aS,5R,7S,8aR)-3,7-diacetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate has a molecular weight of 506.64 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-5-[(1S,3S,4aS,5R,7S,8aR)-3,7-diacetyloxy-5-(acetyloxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate is sourced from PubChem (CID 10601684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).