[(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

C24H34O5 — CID 102476225

IUPAC[(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
SMILESC=C1C=C2[C@H](C(C)[C@H](OC(C)=O)C(=O)C=C(C)C)C[C@@H](OC(C)=O)[C@@H](C)[C@@H]2CC1
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-AYYQSNBYSA-N
MW402.53 g/mol
LogP4.57
Rot. Bonds6

About [(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

[(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 (PubChem CID 102476225) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102476225
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[(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
SMILESC=C1C=C2[C@H](C(C)[C@H](OC(C)=O)C(=O)C=C(C)C)C[C@@H](OC(C)=O)[C@@H](C)[C@@H]2CC1
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-AYYQSNBYSA-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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C1C=C2[C@H](C(C)[C@H](OC(C)=O)C(=O)C=C(C)C)C[C@@H](OC(C)=O)[C@@H](C)[C@@H]2CC1.
What is the InChIKey of [(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?
The InChIKey is GDSJHIMPNZMFSO-AYYQSNBYSA-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-[(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?
[(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 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-[(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 is sourced from PubChem (CID 102476225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).