(2S,3R,4S,5R,6R)-2-[(E,2S)-6-hydroxy-2-[(1S,3S)-3-hydroxy-4-methylidenecyclohexyl]-6-methylhept-4-en-2-yl]oxy-6-methyloxane-3,4,5-triol

C21H36O7 — CID 57380619

IUPAC(2S,3R,4S,5R,6R)-2-[(E,2S)-6-hydroxy-2-[(1S,3S)-3-hydroxy-4-methylidenecyclohexyl]-6-methylhept-4-en-2-yl]oxy-6-methyloxane-3,4,5-triol
SMILESC=C1CC[C@H]([C@](C)(C/C=C/C(C)(C)O)O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)C[C@@H]1O
InChIInChI=1S/C21H36O7/c1-12-7-8-14(11-15(12)22)21(5,10-6-9-20(3,4)26)28-19-18(25)17(24)16(23)13(2)27-19/h6,9,13-19,22-26H,1,7-8,10-11H2,2-5H3/b9-6+/t13-,14+,15+,16+,17+,18-,19+,21+/m1/s1
InChIKeyVYUVVUVHIGXDTH-GHAUBZJLSA-N
MW400.51 g/mol
LogP1.02
Rot. Bonds6

About (2S,3R,4S,5R,6R)-2-[(E,2S)-6-hydroxy-2-[(1S,3S)-3-hydroxy-4-methylidenecyclohexyl]-6-methylhept-4-en-2-yl]oxy-6-methyloxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[(E,2S)-6-hydroxy-2-[(1S,3S)-3-hydroxy-4-methylidenecyclohexyl]-6-methylhept-4-en-2-yl]oxy-6-methyloxane-3,4,5-triol (PubChem CID 57380619) has the molecular formula C21H36O7 and a molecular weight of 400.51 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[(E,2S)-6-hydroxy-2-[(1S,3S)-3-hydroxy-4-methylidenecyclohexyl]-6-methylhept-4-en-2-yl]oxy-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[(E,2S)-6-hydroxy-2-[(1S,3S)-3-hydroxy-4-methylidenecyclohexyl]-6-methylhept-4-en-2-yl]oxy-6-methyloxane-3,4,5-triol
PubChem CID57380619
Molecular FormulaC21H36O7
Molecular Weight400.51 g/mol
Exact Mass400.25
IUPAC Name(2S,3R,4S,5R,6R)-2-[(E,2S)-6-hydroxy-2-[(1S,3S)-3-hydroxy-4-methylidenecyclohexyl]-6-methylhept-4-en-2-yl]oxy-6-methyloxane-3,4,5-triol
SMILESC=C1CC[C@H]([C@](C)(C/C=C/C(C)(C)O)O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)C[C@@H]1O
InChIInChI=1S/C21H36O7/c1-12-7-8-14(11-15(12)22)21(5,10-6-9-20(3,4)26)28-19-18(25)17(24)16(23)13(2)27-19/h6,9,13-19,22-26H,1,7-8,10-11H2,2-5H3/b9-6+/t13-,14+,15+,16+,17+,18-,19+,21+/m1/s1
InChIKeyVYUVVUVHIGXDTH-GHAUBZJLSA-N
XLogP1.02
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.51
LogP ≤ 51.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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 (2S,3R,4S,5R,6R)-2-[(E,2S)-6-hydroxy-2-[(1S,3S)-3-hydroxy-4-methylidenecyclohexyl]-6-methylhept-4-en-2-yl]oxy-6-methyloxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[(E,2S)-6-hydroxy-2-[(1S,3S)-3-hydroxy-4-methylidenecyclohexyl]-6-methylhept-4-en-2-yl]oxy-6-methyloxane-3,4,5-triol (CID 57380619) is (2S,3R,4S,5R,6R)-2-[(E,2S)-6-hydroxy-2-[(1S,3S)-3-hydroxy-4-methylidenecyclohexyl]-6-methylhept-4-en-2-yl]oxy-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[(E,2S)-6-hydroxy-2-[(1S,3S)-3-hydroxy-4-methylidenecyclohexyl]-6-methylhept-4-en-2-yl]oxy-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[(E,2S)-6-hydroxy-2-[(1S,3S)-3-hydroxy-4-methylidenecyclohexyl]-6-methylhept-4-en-2-yl]oxy-6-methyloxane-3,4,5-triol is C=C1CC[C@H]([C@](C)(C/C=C/C(C)(C)O)O[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@H]2O)C[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[(E,2S)-6-hydroxy-2-[(1S,3S)-3-hydroxy-4-methylidenecyclohexyl]-6-methylhept-4-en-2-yl]oxy-6-methyloxane-3,4,5-triol?
The InChIKey is VYUVVUVHIGXDTH-GHAUBZJLSA-N. The full InChI is InChI=1S/C21H36O7/c1-12-7-8-14(11-15(12)22)21(5,10-6-9-20(3,4)26)28-19-18(25)17(24)16(23)13(2)27-19/h6,9,13-19,22-26H,1,7-8,10-11H2,2-5H3/b9-6+/t13-,14+,15+,16+,17+,18-,19+,21+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[(E,2S)-6-hydroxy-2-[(1S,3S)-3-hydroxy-4-methylidenecyclohexyl]-6-methylhept-4-en-2-yl]oxy-6-methyloxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[(E,2S)-6-hydroxy-2-[(1S,3S)-3-hydroxy-4-methylidenecyclohexyl]-6-methylhept-4-en-2-yl]oxy-6-methyloxane-3,4,5-triol has a molecular weight of 400.51 g/mol, XLogP of 1.02, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[(E,2S)-6-hydroxy-2-[(1S,3S)-3-hydroxy-4-methylidenecyclohexyl]-6-methylhept-4-en-2-yl]oxy-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 57380619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).