(1S,2S,3R,6S)-3-hydroxy-2-[(3S,5S)-3-hydroxy-5-methylnon-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one

C19H30O3 — CID 56627132

IUPAC(1S,2S,3R,6S)-3-hydroxy-2-[(3S,5S)-3-hydroxy-5-methylnon-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one
SMILESCCCC[C@H](C)C[C@H](O)C#C[C@@H]1[C@H]2C(C)C(=O)[C@H]2CC[C@H]1O
InChIInChI=1S/C19H30O3/c1-4-5-6-12(2)11-14(20)7-8-15-17(21)10-9-16-18(15)13(3)19(16)22/h12-18,20-21H,4-6,9-11H2,1-3H3/t12-,13?,14+,15-,16-,17+,18+/m0/s1
InChIKeyBEDNZUGHYGWWPX-LECLHDLASA-N
MW306.45 g/mol
LogP2.79
Rot. Bonds5

About (1S,2S,3R,6S)-3-hydroxy-2-[(3S,5S)-3-hydroxy-5-methylnon-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one

(1S,2S,3R,6S)-3-hydroxy-2-[(3S,5S)-3-hydroxy-5-methylnon-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one (PubChem CID 56627132) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (1S,2S,3R,6S)-3-hydroxy-2-[(3S,5S)-3-hydroxy-5-methylnon-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one.

Molecular Properties

Compound Name(1S,2S,3R,6S)-3-hydroxy-2-[(3S,5S)-3-hydroxy-5-methylnon-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one
PubChem CID56627132
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(1S,2S,3R,6S)-3-hydroxy-2-[(3S,5S)-3-hydroxy-5-methylnon-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one
SMILESCCCC[C@H](C)C[C@H](O)C#C[C@@H]1[C@H]2C(C)C(=O)[C@H]2CC[C@H]1O
InChIInChI=1S/C19H30O3/c1-4-5-6-12(2)11-14(20)7-8-15-17(21)10-9-16-18(15)13(3)19(16)22/h12-18,20-21H,4-6,9-11H2,1-3H3/t12-,13?,14+,15-,16-,17+,18+/m0/s1
InChIKeyBEDNZUGHYGWWPX-LECLHDLASA-N
XLogP2.79
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,6S)-3-hydroxy-2-[(3S,5S)-3-hydroxy-5-methylnon-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one with MolForge

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Related Compounds

(4Z)-4-[(1R,2R,3S,6R)-3-hydroxy-2-[(5R)-3-hydroxy-5-methylnon-1-ynyl]-8-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 67932783
(1S,2S,3R,6S)-3-hydroxy-2-[(3S)-3-hydroxynon-1-ynyl]bicyclo[4.2.0]octan-7-one
CID 56639095
(5Z)-5-[(1R,2R,3S,6R)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 67932687
(4E)-4-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxynon-1-ynyl)-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 18604231
5-[(1S,2S,3R,6S)-3-hydroxy-2-(3-hydroxytridec-1-ynyl)-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 57194028
(1R,2R,3S,6R)-2-(3-cyclopentyl-3-hydroxyprop-1-ynyl)-7-(4-hydroxybutylidene)-8-methylbicyclo[4.2.0]octan-3-ol
CID 56625387
2-[2-[(3aR,4S,5R,6aR)-5-hydroxy-4-(3-hydroxy-5-methylnon-1-ynyl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]ethoxy]-N-benzyl-N-phenylacetamide
CID 18608774
(5E)-5-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 67932778
(4E)-4-[(1S,2S,3R,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 18608548
(4Z)-4-[(1R,2R,3S,6R)-2-(4-cyclopentyl-3-hydroxybut-1-ynyl)-3-hydroxy-8-propyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 67932679
4-[(1S,2S,3R,6S)-8-butyl-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 56606398
7-[(1R,2R,3R)-3-hydroxy-2-[(3S)-3-hydroxyoct-1-ynyl]-5-oxocyclopentyl]heptanoic acid
CID 22791592

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6S)-3-hydroxy-2-[(3S,5S)-3-hydroxy-5-methylnon-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one?
The IUPAC name of (1S,2S,3R,6S)-3-hydroxy-2-[(3S,5S)-3-hydroxy-5-methylnon-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one (CID 56627132) is (1S,2S,3R,6S)-3-hydroxy-2-[(3S,5S)-3-hydroxy-5-methylnon-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one.
What is the SMILES notation for (1S,2S,3R,6S)-3-hydroxy-2-[(3S,5S)-3-hydroxy-5-methylnon-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one?
The canonical SMILES for (1S,2S,3R,6S)-3-hydroxy-2-[(3S,5S)-3-hydroxy-5-methylnon-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one is CCCC[C@H](C)C[C@H](O)C#C[C@@H]1[C@H]2C(C)C(=O)[C@H]2CC[C@H]1O.
What is the InChIKey of (1S,2S,3R,6S)-3-hydroxy-2-[(3S,5S)-3-hydroxy-5-methylnon-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one?
The InChIKey is BEDNZUGHYGWWPX-LECLHDLASA-N. The full InChI is InChI=1S/C19H30O3/c1-4-5-6-12(2)11-14(20)7-8-15-17(21)10-9-16-18(15)13(3)19(16)22/h12-18,20-21H,4-6,9-11H2,1-3H3/t12-,13?,14+,15-,16-,17+,18+/m0/s1.
What are the key properties of (1S,2S,3R,6S)-3-hydroxy-2-[(3S,5S)-3-hydroxy-5-methylnon-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one?
(1S,2S,3R,6S)-3-hydroxy-2-[(3S,5S)-3-hydroxy-5-methylnon-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one has a molecular weight of 306.45 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6S)-3-hydroxy-2-[(3S,5S)-3-hydroxy-5-methylnon-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one is sourced from PubChem (CID 56627132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).