(2R,3S,4S,6R,7S)-3,7-dimethyl-1-[(4S,5S,6R)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]non-8-ene-2,4,6-triol

C21H40O5 — CID 11210991

IUPAC(2R,3S,4S,6R,7S)-3,7-dimethyl-1-[(4S,5S,6R)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]non-8-ene-2,4,6-triol
SMILESC=C[C@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@H](O)C[C@@H]1OC(C)(C)O[C@H](C(C)C)[C@H]1C
InChIInChI=1S/C21H40O5/c1-9-13(4)16(22)10-17(23)14(5)18(24)11-19-15(6)20(12(2)3)26-21(7,8)25-19/h9,12-20,22-24H,1,10-11H2,2-8H3/t13-,14-,15-,16+,17-,18+,19-,20+/m0/s1
InChIKeyGYTVEFILJWUEOP-AOOVSPCUSA-N
MW372.55 g/mol
LogP3.12
Rot. Bonds9

About (2R,3S,4S,6R,7S)-3,7-dimethyl-1-[(4S,5S,6R)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]non-8-ene-2,4,6-triol

(2R,3S,4S,6R,7S)-3,7-dimethyl-1-[(4S,5S,6R)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]non-8-ene-2,4,6-triol (PubChem CID 11210991) has the molecular formula C21H40O5 and a molecular weight of 372.55 g/mol. Its IUPAC name is (2R,3S,4S,6R,7S)-3,7-dimethyl-1-[(4S,5S,6R)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]non-8-ene-2,4,6-triol.

Molecular Properties

Compound Name(2R,3S,4S,6R,7S)-3,7-dimethyl-1-[(4S,5S,6R)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]non-8-ene-2,4,6-triol
PubChem CID11210991
Molecular FormulaC21H40O5
Molecular Weight372.55 g/mol
Exact Mass372.29
IUPAC Name(2R,3S,4S,6R,7S)-3,7-dimethyl-1-[(4S,5S,6R)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]non-8-ene-2,4,6-triol
SMILESC=C[C@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@H](O)C[C@@H]1OC(C)(C)O[C@H](C(C)C)[C@H]1C
InChIInChI=1S/C21H40O5/c1-9-13(4)16(22)10-17(23)14(5)18(24)11-19-15(6)20(12(2)3)26-21(7,8)25-19/h9,12-20,22-24H,1,10-11H2,2-8H3/t13-,14-,15-,16+,17-,18+,19-,20+/m0/s1
InChIKeyGYTVEFILJWUEOP-AOOVSPCUSA-N
XLogP3.12
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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,3S,4S,6R,7S)-3,7-dimethyl-1-[(4S,5S,6R)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]non-8-ene-2,4,6-triol?
The IUPAC name of (2R,3S,4S,6R,7S)-3,7-dimethyl-1-[(4S,5S,6R)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]non-8-ene-2,4,6-triol (CID 11210991) is (2R,3S,4S,6R,7S)-3,7-dimethyl-1-[(4S,5S,6R)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]non-8-ene-2,4,6-triol.
What is the SMILES notation for (2R,3S,4S,6R,7S)-3,7-dimethyl-1-[(4S,5S,6R)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]non-8-ene-2,4,6-triol?
The canonical SMILES for (2R,3S,4S,6R,7S)-3,7-dimethyl-1-[(4S,5S,6R)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]non-8-ene-2,4,6-triol is C=C[C@H](C)[C@H](O)C[C@H](O)[C@H](C)[C@H](O)C[C@@H]1OC(C)(C)O[C@H](C(C)C)[C@H]1C.
What is the InChIKey of (2R,3S,4S,6R,7S)-3,7-dimethyl-1-[(4S,5S,6R)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]non-8-ene-2,4,6-triol?
The InChIKey is GYTVEFILJWUEOP-AOOVSPCUSA-N. The full InChI is InChI=1S/C21H40O5/c1-9-13(4)16(22)10-17(23)14(5)18(24)11-19-15(6)20(12(2)3)26-21(7,8)25-19/h9,12-20,22-24H,1,10-11H2,2-8H3/t13-,14-,15-,16+,17-,18+,19-,20+/m0/s1.
What are the key properties of (2R,3S,4S,6R,7S)-3,7-dimethyl-1-[(4S,5S,6R)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]non-8-ene-2,4,6-triol?
(2R,3S,4S,6R,7S)-3,7-dimethyl-1-[(4S,5S,6R)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]non-8-ene-2,4,6-triol has a molecular weight of 372.55 g/mol, XLogP of 3.12, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,6R,7S)-3,7-dimethyl-1-[(4S,5S,6R)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]non-8-ene-2,4,6-triol is sourced from PubChem (CID 11210991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).