(1S,3S,6R,7R,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-2,4,10-trioxabicyclo[4.3.1]decane-7,8,9-triol

C26H42O6 — CID 162978155

IUPAC(1S,3S,6R,7R,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-2,4,10-trioxabicyclo[4.3.1]decane-7,8,9-triol
SMILESCC1=C[C@H]2[C@H]([C@H](C)CCC[C@@H](C)[C@H]3OC[C@H]4O[C@@H](O3)[C@H](O)[C@@H](O)[C@H]4O)CC=C(C)[C@H]2CC1
InChIInChI=1S/C26H42O6/c1-14-8-10-18-16(3)9-11-19(20(18)12-14)15(2)6-5-7-17(4)25-30-13-21-22(27)23(28)24(29)26(31-21)32-25/h9,12,15,17-29H,5-8,10-11,13H2,1-4H3/t15-,17-,18-,19+,20-,21-,22+,23+,24-,25+,26+/m1/s1
InChIKeyUYNYEKFEWCFAHP-WNVWHMMZSA-N
MW450.62 g/mol
LogP3.55
Rot. Bonds6

About (1S,3S,6R,7R,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-2,4,10-trioxabicyclo[4.3.1]decane-7,8,9-triol

(1S,3S,6R,7R,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-2,4,10-trioxabicyclo[4.3.1]decane-7,8,9-triol (PubChem CID 162978155) has the molecular formula C26H42O6 and a molecular weight of 450.62 g/mol. Its IUPAC name is (1S,3S,6R,7R,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-2,4,10-trioxabicyclo[4.3.1]decane-7,8,9-triol.

Molecular Properties

Compound Name(1S,3S,6R,7R,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-2,4,10-trioxabicyclo[4.3.1]decane-7,8,9-triol
PubChem CID162978155
Molecular FormulaC26H42O6
Molecular Weight450.62 g/mol
Exact Mass450.30
IUPAC Name(1S,3S,6R,7R,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-2,4,10-trioxabicyclo[4.3.1]decane-7,8,9-triol
SMILESCC1=C[C@H]2[C@H]([C@H](C)CCC[C@@H](C)[C@H]3OC[C@H]4O[C@@H](O3)[C@H](O)[C@@H](O)[C@H]4O)CC=C(C)[C@H]2CC1
InChIInChI=1S/C26H42O6/c1-14-8-10-18-16(3)9-11-19(20(18)12-14)15(2)6-5-7-17(4)25-30-13-21-22(27)23(28)24(29)26(31-21)32-25/h9,12,15,17-29H,5-8,10-11,13H2,1-4H3/t15-,17-,18-,19+,20-,21-,22+,23+,24-,25+,26+/m1/s1
InChIKeyUYNYEKFEWCFAHP-WNVWHMMZSA-N
XLogP3.55
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,3S,6R,7R,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-2,4,10-trioxabicyclo[4.3.1]decane-7,8,9-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,6R,7R,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-2,4,10-trioxabicyclo[4.3.1]decane-7,8,9-triol?
The IUPAC name of (1S,3S,6R,7R,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-2,4,10-trioxabicyclo[4.3.1]decane-7,8,9-triol (CID 162978155) is (1S,3S,6R,7R,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-2,4,10-trioxabicyclo[4.3.1]decane-7,8,9-triol.
What is the SMILES notation for (1S,3S,6R,7R,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-2,4,10-trioxabicyclo[4.3.1]decane-7,8,9-triol?
The canonical SMILES for (1S,3S,6R,7R,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-2,4,10-trioxabicyclo[4.3.1]decane-7,8,9-triol is CC1=C[C@H]2[C@H]([C@H](C)CCC[C@@H](C)[C@H]3OC[C@H]4O[C@@H](O3)[C@H](O)[C@@H](O)[C@H]4O)CC=C(C)[C@H]2CC1.
What is the InChIKey of (1S,3S,6R,7R,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-2,4,10-trioxabicyclo[4.3.1]decane-7,8,9-triol?
The InChIKey is UYNYEKFEWCFAHP-WNVWHMMZSA-N. The full InChI is InChI=1S/C26H42O6/c1-14-8-10-18-16(3)9-11-19(20(18)12-14)15(2)6-5-7-17(4)25-30-13-21-22(27)23(28)24(29)26(31-21)32-25/h9,12,15,17-29H,5-8,10-11,13H2,1-4H3/t15-,17-,18-,19+,20-,21-,22+,23+,24-,25+,26+/m1/s1.
What are the key properties of (1S,3S,6R,7R,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-2,4,10-trioxabicyclo[4.3.1]decane-7,8,9-triol?
(1S,3S,6R,7R,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-2,4,10-trioxabicyclo[4.3.1]decane-7,8,9-triol has a molecular weight of 450.62 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6R,7R,8S,9R)-3-[(2R,6R)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-2,4,10-trioxabicyclo[4.3.1]decane-7,8,9-triol is sourced from PubChem (CID 162978155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).