[(1S,2R,4aS,8S,8aR)-5-(3,5-dihydroxy-3-methylpentyl)-2,8-dihydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate

C22H36O7 — CID 122187008

IUPAC[(1S,2R,4aS,8S,8aR)-5-(3,5-dihydroxy-3-methylpentyl)-2,8-dihydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@H](O)CC[C@]2(C)C(CCC(C)(O)CCO)=C(C)C(=O)[C@@H](O)[C@@H]12
InChIInChI=1S/C22H36O7/c1-13-15(6-8-20(3,28)10-11-23)21(4)9-7-16(25)22(5,12-29-14(2)24)19(21)18(27)17(13)26/h16,18-19,23,25,27-28H,6-12H2,1-5H3/t16-,18-,19-,20?,21-,22+/m1/s1
InChIKeyCCKUOYDCCGWXEK-PZYGZVTGSA-N
MW412.52 g/mol
LogP1.51
Rot. Bonds7

About [(1S,2R,4aS,8S,8aR)-5-(3,5-dihydroxy-3-methylpentyl)-2,8-dihydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate

[(1S,2R,4aS,8S,8aR)-5-(3,5-dihydroxy-3-methylpentyl)-2,8-dihydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate (PubChem CID 122187008) has the molecular formula C22H36O7 and a molecular weight of 412.52 g/mol. Its IUPAC name is [(1S,2R,4aS,8S,8aR)-5-(3,5-dihydroxy-3-methylpentyl)-2,8-dihydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(1S,2R,4aS,8S,8aR)-5-(3,5-dihydroxy-3-methylpentyl)-2,8-dihydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
PubChem CID122187008
Molecular FormulaC22H36O7
Molecular Weight412.52 g/mol
Exact Mass412.25
IUPAC Name[(1S,2R,4aS,8S,8aR)-5-(3,5-dihydroxy-3-methylpentyl)-2,8-dihydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(C)[C@H](O)CC[C@]2(C)C(CCC(C)(O)CCO)=C(C)C(=O)[C@@H](O)[C@@H]12
InChIInChI=1S/C22H36O7/c1-13-15(6-8-20(3,28)10-11-23)21(4)9-7-16(25)22(5,12-29-14(2)24)19(21)18(27)17(13)26/h16,18-19,23,25,27-28H,6-12H2,1-5H3/t16-,18-,19-,20?,21-,22+/m1/s1
InChIKeyCCKUOYDCCGWXEK-PZYGZVTGSA-N
XLogP1.51
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 51.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze [(1S,2R,4aS,8S,8aR)-5-(3,5-dihydroxy-3-methylpentyl)-2,8-dihydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4aS,8S,8aR)-5-(3,5-dihydroxy-3-methylpentyl)-2,8-dihydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate?
The IUPAC name of [(1S,2R,4aS,8S,8aR)-5-(3,5-dihydroxy-3-methylpentyl)-2,8-dihydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate (CID 122187008) is [(1S,2R,4aS,8S,8aR)-5-(3,5-dihydroxy-3-methylpentyl)-2,8-dihydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate.
What is the SMILES notation for [(1S,2R,4aS,8S,8aR)-5-(3,5-dihydroxy-3-methylpentyl)-2,8-dihydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate?
The canonical SMILES for [(1S,2R,4aS,8S,8aR)-5-(3,5-dihydroxy-3-methylpentyl)-2,8-dihydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate is CC(=O)OC[C@@]1(C)[C@H](O)CC[C@]2(C)C(CCC(C)(O)CCO)=C(C)C(=O)[C@@H](O)[C@@H]12.
What is the InChIKey of [(1S,2R,4aS,8S,8aR)-5-(3,5-dihydroxy-3-methylpentyl)-2,8-dihydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate?
The InChIKey is CCKUOYDCCGWXEK-PZYGZVTGSA-N. The full InChI is InChI=1S/C22H36O7/c1-13-15(6-8-20(3,28)10-11-23)21(4)9-7-16(25)22(5,12-29-14(2)24)19(21)18(27)17(13)26/h16,18-19,23,25,27-28H,6-12H2,1-5H3/t16-,18-,19-,20?,21-,22+/m1/s1.
What are the key properties of [(1S,2R,4aS,8S,8aR)-5-(3,5-dihydroxy-3-methylpentyl)-2,8-dihydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate?
[(1S,2R,4aS,8S,8aR)-5-(3,5-dihydroxy-3-methylpentyl)-2,8-dihydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate has a molecular weight of 412.52 g/mol, XLogP of 1.51, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4aS,8S,8aR)-5-(3,5-dihydroxy-3-methylpentyl)-2,8-dihydroxy-1,4a,6-trimethyl-7-oxo-3,4,8,8a-tetrahydro-2H-naphthalen-1-yl]methyl acetate is sourced from PubChem (CID 122187008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).