1-[(1S,2S,4aR,5S,6S,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one

C19H32O4 — CID 23643942

IUPAC1-[(1S,2S,4aR,5S,6S,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one
SMILESCC[C@@H](C)[C@H]1C=C[C@H]2[C@H](O)[C@@H](O)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)CCO
InChIInChI=1S/C19H32O4/c1-5-11(2)14-7-6-13-17(12(3)10-15(21)18(13)23)19(14,4)16(22)8-9-20/h6-7,11-15,17-18,20-21,23H,5,8-10H2,1-4H3/t11-,12-,13-,14-,15+,17+,18+,19-/m1/s1
InChIKeyKOPHBZXWJSZGMB-JZLXJRMKSA-N
MW324.46 g/mol
LogP2.17
Rot. Bonds5

About 1-[(1S,2S,4aR,5S,6S,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one

1-[(1S,2S,4aR,5S,6S,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one (PubChem CID 23643942) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is 1-[(1S,2S,4aR,5S,6S,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[(1S,2S,4aR,5S,6S,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one
PubChem CID23643942
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name1-[(1S,2S,4aR,5S,6S,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one
SMILESCC[C@@H](C)[C@H]1C=C[C@H]2[C@H](O)[C@@H](O)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)CCO
InChIInChI=1S/C19H32O4/c1-5-11(2)14-7-6-13-17(12(3)10-15(21)18(13)23)19(14,4)16(22)8-9-20/h6-7,11-15,17-18,20-21,23H,5,8-10H2,1-4H3/t11-,12-,13-,14-,15+,17+,18+,19-/m1/s1
InChIKeyKOPHBZXWJSZGMB-JZLXJRMKSA-N
XLogP2.17
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 1-[(1S,2S,4aR,5S,6S,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one?
The IUPAC name of 1-[(1S,2S,4aR,5S,6S,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one (CID 23643942) is 1-[(1S,2S,4aR,5S,6S,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one.
What is the SMILES notation for 1-[(1S,2S,4aR,5S,6S,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one?
The canonical SMILES for 1-[(1S,2S,4aR,5S,6S,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one is CC[C@@H](C)[C@H]1C=C[C@H]2[C@H](O)[C@@H](O)C[C@@H](C)[C@@H]2[C@@]1(C)C(=O)CCO.
What is the InChIKey of 1-[(1S,2S,4aR,5S,6S,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one?
The InChIKey is KOPHBZXWJSZGMB-JZLXJRMKSA-N. The full InChI is InChI=1S/C19H32O4/c1-5-11(2)14-7-6-13-17(12(3)10-15(21)18(13)23)19(14,4)16(22)8-9-20/h6-7,11-15,17-18,20-21,23H,5,8-10H2,1-4H3/t11-,12-,13-,14-,15+,17+,18+,19-/m1/s1.
What are the key properties of 1-[(1S,2S,4aR,5S,6S,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one?
1-[(1S,2S,4aR,5S,6S,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one has a molecular weight of 324.46 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4aR,5S,6S,8R,8aS)-2-[(2R)-butan-2-yl]-5,6-dihydroxy-1,8-dimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]-3-hydroxypropan-1-one is sourced from PubChem (CID 23643942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).