[(5S,6S,8S)-6-acetyloxy-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate

C24H34O5 — CID 23642600

IUPAC[(5S,6S,8S)-6-acetyloxy-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate
SMILESCC(=O)OCc1cc(O)c2c(c1)[C@H]([C@@H](C)CCC=C(C)C)C[C@H](OC(C)=O)[C@H]2C
InChIInChI=1S/C24H34O5/c1-14(2)8-7-9-15(3)20-12-23(29-18(6)26)16(4)24-21(20)10-19(11-22(24)27)13-28-17(5)25/h8,10-11,15-16,20,23,27H,7,9,12-13H2,1-6H3/t15-,16+,20-,23-/m0/s1
InChIKeyAXMCHASUBUDAKX-BORIIKKCSA-N
MW402.53 g/mol
LogP5.36
Rot. Bonds7

About [(5S,6S,8S)-6-acetyloxy-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate

[(5S,6S,8S)-6-acetyloxy-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate (PubChem CID 23642600) has the molecular formula C24H34O5 and a molecular weight of 402.53 g/mol. Its IUPAC name is [(5S,6S,8S)-6-acetyloxy-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate.

Molecular Properties

Compound Name[(5S,6S,8S)-6-acetyloxy-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate
PubChem CID23642600
Molecular FormulaC24H34O5
Molecular Weight402.53 g/mol
Exact Mass402.24
IUPAC Name[(5S,6S,8S)-6-acetyloxy-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate
SMILESCC(=O)OCc1cc(O)c2c(c1)[C@H]([C@@H](C)CCC=C(C)C)C[C@H](OC(C)=O)[C@H]2C
InChIInChI=1S/C24H34O5/c1-14(2)8-7-9-15(3)20-12-23(29-18(6)26)16(4)24-21(20)10-19(11-22(24)27)13-28-17(5)25/h8,10-11,15-16,20,23,27H,7,9,12-13H2,1-6H3/t15-,16+,20-,23-/m0/s1
InChIKeyAXMCHASUBUDAKX-BORIIKKCSA-N
XLogP5.36
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.53
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(5S,6S,8S)-6-acetyloxy-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate?
The IUPAC name of [(5S,6S,8S)-6-acetyloxy-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate (CID 23642600) is [(5S,6S,8S)-6-acetyloxy-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate.
What is the SMILES notation for [(5S,6S,8S)-6-acetyloxy-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate?
The canonical SMILES for [(5S,6S,8S)-6-acetyloxy-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate is CC(=O)OCc1cc(O)c2c(c1)[C@H]([C@@H](C)CCC=C(C)C)C[C@H](OC(C)=O)[C@H]2C.
What is the InChIKey of [(5S,6S,8S)-6-acetyloxy-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate?
The InChIKey is AXMCHASUBUDAKX-BORIIKKCSA-N. The full InChI is InChI=1S/C24H34O5/c1-14(2)8-7-9-15(3)20-12-23(29-18(6)26)16(4)24-21(20)10-19(11-22(24)27)13-28-17(5)25/h8,10-11,15-16,20,23,27H,7,9,12-13H2,1-6H3/t15-,16+,20-,23-/m0/s1.
What are the key properties of [(5S,6S,8S)-6-acetyloxy-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate?
[(5S,6S,8S)-6-acetyloxy-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate has a molecular weight of 402.53 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S,8S)-6-acetyloxy-4-hydroxy-5-methyl-8-[(2S)-6-methylhept-5-en-2-yl]-5,6,7,8-tetrahydronaphthalen-2-yl]methyl acetate is sourced from PubChem (CID 23642600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).