[(1S,2R,4S,8aS)-4-[(2S)-3-acetyloxy-6-methyl-4-oxohept-5-en-2-yl]-1-methyl-6-methylidene-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate

C24H34O5 — CID 25016150

IUPAC[(1S,2R,4S,8aS)-4-[(2S)-3-acetyloxy-6-methyl-4-oxohept-5-en-2-yl]-1-methyl-6-methylidene-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate
SMILESC=C1C=C2[C@@H](CC1)[C@H](C)[C@H](OC(C)=O)C[C@H]2[C@H](C)C(OC(C)=O)C(=O)C=C(C)C
InChIInChI=1S/C24H34O5/c1-13(2)10-22(27)24(29-18(7)26)16(5)20-12-23(28-17(6)25)15(4)19-9-8-14(3)11-21(19)20/h10-11,15-16,19-20,23-24H,3,8-9,12H2,1-2,4-7H3/t15-,16-,19-,20-,23+,24?/m0/s1
InChIKeyGDSJHIMPNZMFSO-RESLFJAJSA-N
MW402.53 g/mol
LogP4.57
Rot. Bonds6

About [(1S,2R,4S,8aS)-4-[(2S)-3-acetyloxy-6-methyl-4-oxohept-5-en-2-yl]-1-methyl-6-methylidene-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate

[(1S,2R,4S,8aS)-4-[(2S)-3-acetyloxy-6-methyl-4-oxohept-5-en-2-yl]-1-methyl-6-methylidene-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate (PubChem CID 25016150) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [(1S,2R,4S,8aS)-4-[(2S)-3-acetyloxy-6-methyl-4-oxohept-5-en-2-yl]-1-methyl-6-methylidene-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,4S,8aS)-4-[(2S)-3-acetyloxy-6-methyl-4-oxohept-5-en-2-yl]-1-methyl-6-methylidene-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate
PubChem CID25016150
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[(1S,2R,4S,8aS)-4-[(2S)-3-acetyloxy-6-methyl-4-oxohept-5-en-2-yl]-1-methyl-6-methylidene-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate
SMILESC=C1C=C2[C@@H](CC1)[C@H](C)[C@H](OC(C)=O)C[C@H]2[C@H](C)C(OC(C)=O)C(=O)C=C(C)C
InChIInChI=1S/C24H34O5/c1-13(2)10-22(27)24(29-18(7)26)16(5)20-12-23(28-17(6)25)15(4)19-9-8-14(3)11-21(19)20/h10-11,15-16,19-20,23-24H,3,8-9,12H2,1-2,4-7H3/t15-,16-,19-,20-,23+,24?/m0/s1
InChIKeyGDSJHIMPNZMFSO-RESLFJAJSA-N
XLogP4.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.53
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,2R,4S,8aS)-4-[(2S)-3-acetyloxy-6-methyl-4-oxohept-5-en-2-yl]-1-methyl-6-methylidene-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate with MolForge

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Related Compounds

[(1S,2R,4S,8aS)-4-[(3S)-3-acetyloxy-6-methyl-4-oxohept-5-en-2-yl]-1-methyl-6-methylidene-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate
CID 102476225
(4S,4aS)-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6-hexahydro-1H-naphthalene
CID 23426589
(1R,4S,4aR)-4-methyl-7-methylidene-1-propan-2-yl-2,3,4,4a,5,6-hexahydro-1H-naphthalene
CID 10750739
[(1R,2S,3R,4S)-4-hydroxy-2,3-dimethylcyclopentyl] acetate
CID 130206896
cis-(3S,5R)-3,5-diacetyloxy-4-methylcyclohexane-1-carboxylic acid
CID 101093192
[(1R,2R)-2-propan-2-ylcyclopentyl] acetate
CID 158589886
(4,10-dimethylidene-7-propan-2-ylcyclodec-5-en-1-yl) acetate
CID 72733755
[(1R,2R,5R,6R)-6-acetyloxy-9-azabicyclo[3.3.1]nonan-2-yl] acetate;hydrochloride
CID 139016634
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153
(8-acetyloxy-3-hydroxy-4,9,13-trimethyl-16-methylidene-5-oxatetracyclo[8.5.2.04,6.013,17]heptadecan-14-yl) propanoate
CID 163094390

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,8aS)-4-[(2S)-3-acetyloxy-6-methyl-4-oxohept-5-en-2-yl]-1-methyl-6-methylidene-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate?
The IUPAC name of [(1S,2R,4S,8aS)-4-[(2S)-3-acetyloxy-6-methyl-4-oxohept-5-en-2-yl]-1-methyl-6-methylidene-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate (CID 25016150) is [(1S,2R,4S,8aS)-4-[(2S)-3-acetyloxy-6-methyl-4-oxohept-5-en-2-yl]-1-methyl-6-methylidene-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(1S,2R,4S,8aS)-4-[(2S)-3-acetyloxy-6-methyl-4-oxohept-5-en-2-yl]-1-methyl-6-methylidene-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate?
The canonical SMILES for [(1S,2R,4S,8aS)-4-[(2S)-3-acetyloxy-6-methyl-4-oxohept-5-en-2-yl]-1-methyl-6-methylidene-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate is C=C1C=C2[C@@H](CC1)[C@H](C)[C@H](OC(C)=O)C[C@H]2[C@H](C)C(OC(C)=O)C(=O)C=C(C)C.
What is the InChIKey of [(1S,2R,4S,8aS)-4-[(2S)-3-acetyloxy-6-methyl-4-oxohept-5-en-2-yl]-1-methyl-6-methylidene-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate?
The InChIKey is GDSJHIMPNZMFSO-RESLFJAJSA-N. The full InChI is InChI=1S/C24H34O5/c1-13(2)10-22(27)24(29-18(7)26)16(5)20-12-23(28-17(6)25)15(4)19-9-8-14(3)11-21(19)20/h10-11,15-16,19-20,23-24H,3,8-9,12H2,1-2,4-7H3/t15-,16-,19-,20-,23+,24?/m0/s1.
What are the key properties of [(1S,2R,4S,8aS)-4-[(2S)-3-acetyloxy-6-methyl-4-oxohept-5-en-2-yl]-1-methyl-6-methylidene-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate?
[(1S,2R,4S,8aS)-4-[(2S)-3-acetyloxy-6-methyl-4-oxohept-5-en-2-yl]-1-methyl-6-methylidene-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate has a molecular weight of 402.53 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,8aS)-4-[(2S)-3-acetyloxy-6-methyl-4-oxohept-5-en-2-yl]-1-methyl-6-methylidene-2,3,4,7,8,8a-hexahydro-1H-naphthalen-2-yl] acetate is sourced from PubChem (CID 25016150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).