(2R,3R,4S,5S,6R)-2-[(E,2S)-1-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C26H44O7 — CID 155527593

IUPAC(2R,3R,4S,5S,6R)-2-[(E,2S)-1-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)/C(C)=C/CO
InChIInChI=1S/C26H44O7/c1-15-7-8-20-25(3,4)10-6-11-26(20,5)17(15)13-18(16(2)9-12-27)32-24-23(31)22(30)21(29)19(14-28)33-24/h9,17-24,27-31H,1,6-8,10-14H2,2-5H3/b16-9+/t17-,18-,19+,20-,21+,22-,23+,24+,26+/m0/s1
InChIKeyXTDDCCRQJUDZTC-RLWRPSECSA-N
MW468.63 g/mol
LogP2.30
Rot. Bonds7

About (2R,3R,4S,5S,6R)-2-[(E,2S)-1-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(E,2S)-1-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 155527593) has the molecular formula C26H44O7 and a molecular weight of 468.63 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(E,2S)-1-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(E,2S)-1-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID155527593
Molecular FormulaC26H44O7
Molecular Weight468.63 g/mol
Exact Mass468.31
IUPAC Name(2R,3R,4S,5S,6R)-2-[(E,2S)-1-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)/C(C)=C/CO
InChIInChI=1S/C26H44O7/c1-15-7-8-20-25(3,4)10-6-11-26(20,5)17(15)13-18(16(2)9-12-27)32-24-23(31)22(30)21(29)19(14-28)33-24/h9,17-24,27-31H,1,6-8,10-14H2,2-5H3/b16-9+/t17-,18-,19+,20-,21+,22-,23+,24+,26+/m0/s1
InChIKeyXTDDCCRQJUDZTC-RLWRPSECSA-N
XLogP2.30
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.63
LogP ≤ 52.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6R)-2-[(E,2S)-1-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(E,2S)-1-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(E,2S)-1-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 155527593) is (2R,3R,4S,5S,6R)-2-[(E,2S)-1-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(E,2S)-1-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(E,2S)-1-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)/C(C)=C/CO.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(E,2S)-1-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XTDDCCRQJUDZTC-RLWRPSECSA-N. The full InChI is InChI=1S/C26H44O7/c1-15-7-8-20-25(3,4)10-6-11-26(20,5)17(15)13-18(16(2)9-12-27)32-24-23(31)22(30)21(29)19(14-28)33-24/h9,17-24,27-31H,1,6-8,10-14H2,2-5H3/b16-9+/t17-,18-,19+,20-,21+,22-,23+,24+,26+/m0/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(E,2S)-1-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(E,2S)-1-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 468.63 g/mol, XLogP of 2.30, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(E,2S)-1-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-5-hydroxy-3-methylpent-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 155527593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).