[(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate

C20H32O6 — CID 163193845

IUPAC[(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate
SMILESCC(C)=C1C[C@@H]2[C@](C)(CC[C@H](OC(=O)[C@@](C)(O)[C@H](C)O)[C@@]2(C)O)CC1=O
InChIInChI=1S/C20H32O6/c1-11(2)13-9-15-18(4,10-14(13)22)8-7-16(20(15,6)25)26-17(23)19(5,24)12(3)21/h12,15-16,21,24-25H,7-10H2,1-6H3/t12-,15+,16-,18+,19-,20-/m0/s1
InChIKeyXZJZTSNVPYIDKK-LHLWPPBNSA-N
MW368.47 g/mol
LogP1.90
Rot. Bonds3

About [(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate

[(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate (PubChem CID 163193845) has the molecular formula C20H32O6 and a molecular weight of 368.47 g/mol. Its IUPAC name is [(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate
PubChem CID163193845
Molecular FormulaC20H32O6
Molecular Weight368.47 g/mol
Exact Mass368.22
IUPAC Name[(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate
SMILESCC(C)=C1C[C@@H]2[C@](C)(CC[C@H](OC(=O)[C@@](C)(O)[C@H](C)O)[C@@]2(C)O)CC1=O
InChIInChI=1S/C20H32O6/c1-11(2)13-9-15-18(4,10-14(13)22)8-7-16(20(15,6)25)26-17(23)19(5,24)12(3)21/h12,15-16,21,24-25H,7-10H2,1-6H3/t12-,15+,16-,18+,19-,20-/m0/s1
InChIKeyXZJZTSNVPYIDKK-LHLWPPBNSA-N
XLogP1.90
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate?
The IUPAC name of [(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate (CID 163193845) is [(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate.
What is the SMILES notation for [(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate?
The canonical SMILES for [(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate is CC(C)=C1C[C@@H]2[C@](C)(CC[C@H](OC(=O)[C@@](C)(O)[C@H](C)O)[C@@]2(C)O)CC1=O.
What is the InChIKey of [(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate?
The InChIKey is XZJZTSNVPYIDKK-LHLWPPBNSA-N. The full InChI is InChI=1S/C20H32O6/c1-11(2)13-9-15-18(4,10-14(13)22)8-7-16(20(15,6)25)26-17(23)19(5,24)12(3)21/h12,15-16,21,24-25H,7-10H2,1-6H3/t12-,15+,16-,18+,19-,20-/m0/s1.
What are the key properties of [(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate?
[(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate has a molecular weight of 368.47 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,4aR,8aR)-1-hydroxy-1,4a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,5,8,8a-hexahydronaphthalen-2-yl] (2S,3S)-2,3-dihydroxy-2-methylbutanoate is sourced from PubChem (CID 163193845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).