(2R,3R)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentane-1,2,3-triol

C20H36O3 — CID 162962550

IUPAC(2R,3R)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentane-1,2,3-triol
SMILESCC1=CC[C@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC[C@@](C)(O)[C@H](O)CO
InChIInChI=1S/C20H36O3/c1-14-7-8-16-18(2,3)10-6-11-19(16,4)15(14)9-12-20(5,23)17(22)13-21/h7,15-17,21-23H,6,8-13H2,1-5H3/t15-,16-,17+,19-,20+/m0/s1
InChIKeyWWUAKADIANYYEA-VBYALHQYSA-N
MW324.51 g/mol
LogP3.67
Rot. Bonds5

About (2R,3R)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentane-1,2,3-triol

(2R,3R)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentane-1,2,3-triol (PubChem CID 162962550) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is (2R,3R)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentane-1,2,3-triol.

Molecular Properties

Compound Name(2R,3R)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentane-1,2,3-triol
PubChem CID162962550
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name(2R,3R)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentane-1,2,3-triol
SMILESCC1=CC[C@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC[C@@](C)(O)[C@H](O)CO
InChIInChI=1S/C20H36O3/c1-14-7-8-16-18(2,3)10-6-11-19(16,4)15(14)9-12-20(5,23)17(22)13-21/h7,15-17,21-23H,6,8-13H2,1-5H3/t15-,16-,17+,19-,20+/m0/s1
InChIKeyWWUAKADIANYYEA-VBYALHQYSA-N
XLogP3.67
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 (2R,3R)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentane-1,2,3-triol?
The IUPAC name of (2R,3R)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentane-1,2,3-triol (CID 162962550) is (2R,3R)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentane-1,2,3-triol.
What is the SMILES notation for (2R,3R)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentane-1,2,3-triol?
The canonical SMILES for (2R,3R)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentane-1,2,3-triol is CC1=CC[C@H]2C(C)(C)CCC[C@@]2(C)[C@H]1CC[C@@](C)(O)[C@H](O)CO.
What is the InChIKey of (2R,3R)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentane-1,2,3-triol?
The InChIKey is WWUAKADIANYYEA-VBYALHQYSA-N. The full InChI is InChI=1S/C20H36O3/c1-14-7-8-16-18(2,3)10-6-11-19(16,4)15(14)9-12-20(5,23)17(22)13-21/h7,15-17,21-23H,6,8-13H2,1-5H3/t15-,16-,17+,19-,20+/m0/s1.
What are the key properties of (2R,3R)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentane-1,2,3-triol?
(2R,3R)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentane-1,2,3-triol has a molecular weight of 324.51 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-5-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpentane-1,2,3-triol is sourced from PubChem (CID 162962550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).