(1S,3S,4aR,8S,8aS)-7-[(2R)-hexan-2-yl]-6-hydroxy-8-(3-hydroxypropanoyl)-3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid

C22H34O6 — CID 5276374

IUPAC(1S,3S,4aR,8S,8aS)-7-[(2R)-hexan-2-yl]-6-hydroxy-8-(3-hydroxypropanoyl)-3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid
SMILESCCCC[C@@H](C)C1=C(O)C(=O)[C@@H]2C[C@H](C)C[C@H](C(=O)O)[C@H]2[C@]1(C)C(=O)CCO
InChIInChI=1S/C22H34O6/c1-5-6-7-13(3)17-20(26)19(25)14-10-12(2)11-15(21(27)28)18(14)22(17,4)16(24)8-9-23/h12-15,18,23,26H,5-11H2,1-4H3,(H,27,28)/t12-,13+,14+,15-,18-,22+/m0/s1
InChIKeyDHAUNSINPICAFU-DSGRLQPCSA-N
MW394.51 g/mol
LogP3.53
Rot. Bonds8

About (1S,3S,4aR,8S,8aS)-7-[(2R)-hexan-2-yl]-6-hydroxy-8-(3-hydroxypropanoyl)-3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid

(1S,3S,4aR,8S,8aS)-7-[(2R)-hexan-2-yl]-6-hydroxy-8-(3-hydroxypropanoyl)-3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid (PubChem CID 5276374) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is (1S,3S,4aR,8S,8aS)-7-[(2R)-hexan-2-yl]-6-hydroxy-8-(3-hydroxypropanoyl)-3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3S,4aR,8S,8aS)-7-[(2R)-hexan-2-yl]-6-hydroxy-8-(3-hydroxypropanoyl)-3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid
PubChem CID5276374
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name(1S,3S,4aR,8S,8aS)-7-[(2R)-hexan-2-yl]-6-hydroxy-8-(3-hydroxypropanoyl)-3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid
SMILESCCCC[C@@H](C)C1=C(O)C(=O)[C@@H]2C[C@H](C)C[C@H](C(=O)O)[C@H]2[C@]1(C)C(=O)CCO
InChIInChI=1S/C22H34O6/c1-5-6-7-13(3)17-20(26)19(25)14-10-12(2)11-15(21(27)28)18(14)22(17,4)16(24)8-9-23/h12-15,18,23,26H,5-11H2,1-4H3,(H,27,28)/t12-,13+,14+,15-,18-,22+/m0/s1
InChIKeyDHAUNSINPICAFU-DSGRLQPCSA-N
XLogP3.53
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (1S,3S,4aR,8S,8aS)-7-[(2R)-hexan-2-yl]-6-hydroxy-8-(3-hydroxypropanoyl)-3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4aR,8S,8aS)-7-[(2R)-hexan-2-yl]-6-hydroxy-8-(3-hydroxypropanoyl)-3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid?
The IUPAC name of (1S,3S,4aR,8S,8aS)-7-[(2R)-hexan-2-yl]-6-hydroxy-8-(3-hydroxypropanoyl)-3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid (CID 5276374) is (1S,3S,4aR,8S,8aS)-7-[(2R)-hexan-2-yl]-6-hydroxy-8-(3-hydroxypropanoyl)-3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid.
What is the SMILES notation for (1S,3S,4aR,8S,8aS)-7-[(2R)-hexan-2-yl]-6-hydroxy-8-(3-hydroxypropanoyl)-3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid?
The canonical SMILES for (1S,3S,4aR,8S,8aS)-7-[(2R)-hexan-2-yl]-6-hydroxy-8-(3-hydroxypropanoyl)-3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid is CCCC[C@@H](C)C1=C(O)C(=O)[C@@H]2C[C@H](C)C[C@H](C(=O)O)[C@H]2[C@]1(C)C(=O)CCO.
What is the InChIKey of (1S,3S,4aR,8S,8aS)-7-[(2R)-hexan-2-yl]-6-hydroxy-8-(3-hydroxypropanoyl)-3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid?
The InChIKey is DHAUNSINPICAFU-DSGRLQPCSA-N. The full InChI is InChI=1S/C22H34O6/c1-5-6-7-13(3)17-20(26)19(25)14-10-12(2)11-15(21(27)28)18(14)22(17,4)16(24)8-9-23/h12-15,18,23,26H,5-11H2,1-4H3,(H,27,28)/t12-,13+,14+,15-,18-,22+/m0/s1.
What are the key properties of (1S,3S,4aR,8S,8aS)-7-[(2R)-hexan-2-yl]-6-hydroxy-8-(3-hydroxypropanoyl)-3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid?
(1S,3S,4aR,8S,8aS)-7-[(2R)-hexan-2-yl]-6-hydroxy-8-(3-hydroxypropanoyl)-3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid has a molecular weight of 394.51 g/mol, XLogP of 3.53, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4aR,8S,8aS)-7-[(2R)-hexan-2-yl]-6-hydroxy-8-(3-hydroxypropanoyl)-3,8-dimethyl-5-oxo-1,2,3,4,4a,8a-hexahydronaphthalene-1-carboxylic acid is sourced from PubChem (CID 5276374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).