(2S,3R,4R,5R,6S)-2-[2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol

C21H36O5 — CID 11132345

IUPAC(2S,3R,4R,5R,6S)-2-[2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol
SMILESCC1=C2C[C@H](C(C)(C)O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC[C@@]2(C)CCC1
InChIInChI=1S/C21H36O5/c1-12-7-6-9-21(5)10-8-14(11-15(12)21)20(3,4)26-19-18(24)17(23)16(22)13(2)25-19/h13-14,16-19,22-24H,6-11H2,1-5H3/t13-,14+,16-,17+,18+,19-,21+/m0/s1
InChIKeyQKXSRJAHTPTJNG-NERVGUTLSA-N
MW368.51 g/mol
LogP2.92
Rot. Bonds3

About (2S,3R,4R,5R,6S)-2-[2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol

(2S,3R,4R,5R,6S)-2-[2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol (PubChem CID 11132345) has the molecular formula C21H36O5 and a molecular weight of 368.51 g/mol. Its IUPAC name is (2S,3R,4R,5R,6S)-2-[2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5R,6S)-2-[2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol
PubChem CID11132345
Molecular FormulaC21H36O5
Molecular Weight368.51 g/mol
Exact Mass368.26
IUPAC Name(2S,3R,4R,5R,6S)-2-[2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol
SMILESCC1=C2C[C@H](C(C)(C)O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC[C@@]2(C)CCC1
InChIInChI=1S/C21H36O5/c1-12-7-6-9-21(5)10-8-14(11-15(12)21)20(3,4)26-19-18(24)17(23)16(22)13(2)25-19/h13-14,16-19,22-24H,6-11H2,1-5H3/t13-,14+,16-,17+,18+,19-,21+/m0/s1
InChIKeyQKXSRJAHTPTJNG-NERVGUTLSA-N
XLogP2.92
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.51
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3R,4R,5R,6S)-2-[2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R,6S)-2-[2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5R,6S)-2-[2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol (CID 11132345) is (2S,3R,4R,5R,6S)-2-[2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5R,6S)-2-[2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5R,6S)-2-[2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol is CC1=C2C[C@H](C(C)(C)O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)CC[C@@]2(C)CCC1.
What is the InChIKey of (2S,3R,4R,5R,6S)-2-[2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol?
The InChIKey is QKXSRJAHTPTJNG-NERVGUTLSA-N. The full InChI is InChI=1S/C21H36O5/c1-12-7-6-9-21(5)10-8-14(11-15(12)21)20(3,4)26-19-18(24)17(23)16(22)13(2)25-19/h13-14,16-19,22-24H,6-11H2,1-5H3/t13-,14+,16-,17+,18+,19-,21+/m0/s1.
What are the key properties of (2S,3R,4R,5R,6S)-2-[2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol?
(2S,3R,4R,5R,6S)-2-[2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol has a molecular weight of 368.51 g/mol, XLogP of 2.92, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R,6S)-2-[2-[(2R,4aR)-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yloxy]-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 11132345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).