(1S,3S,4S,5R,6R)-1-[(2R,3R,5R,7R,8S,9S)-7-hydroxy-9-(2-hydroxyethyl)-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-1-methoxy-4,6-dimethyloct-7-ene-3,5-diol

C28H52O10 — CID 10626455

IUPAC(1S,3S,4S,5R,6R)-1-[(2R,3R,5R,7R,8S,9S)-7-hydroxy-9-(2-hydroxyethyl)-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-1-methoxy-4,6-dimethyloct-7-ene-3,5-diol
SMILESC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@H](OC)[C@H]1O[C@]2(C[C@@H](O)[C@H](C)[C@H](CCO)O2)C(C)(C)[C@H]1OCOCCOC
InChIInChI=1S/C28H52O10/c1-9-17(2)24(32)19(4)20(30)14-23(34-8)25-26(36-16-35-13-12-33-7)27(5,6)28(38-25)15-21(31)18(3)22(37-28)10-11-29/h9,17-26,29-32H,1,10-16H2,2-8H3/t17-,18+,19+,20+,21-,22+,23+,24-,25-,26+,28-/m1/s1
InChIKeyMFYDFGMSTGDJJI-HYVCXVBYSA-N
MW548.71 g/mol
LogP1.87
Rot. Bonds16

About (1S,3S,4S,5R,6R)-1-[(2R,3R,5R,7R,8S,9S)-7-hydroxy-9-(2-hydroxyethyl)-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-1-methoxy-4,6-dimethyloct-7-ene-3,5-diol

(1S,3S,4S,5R,6R)-1-[(2R,3R,5R,7R,8S,9S)-7-hydroxy-9-(2-hydroxyethyl)-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-1-methoxy-4,6-dimethyloct-7-ene-3,5-diol (PubChem CID 10626455) has the molecular formula C28H52O10 and a molecular weight of 548.71 g/mol. Its IUPAC name is (1S,3S,4S,5R,6R)-1-[(2R,3R,5R,7R,8S,9S)-7-hydroxy-9-(2-hydroxyethyl)-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-1-methoxy-4,6-dimethyloct-7-ene-3,5-diol.

Molecular Properties

Compound Name(1S,3S,4S,5R,6R)-1-[(2R,3R,5R,7R,8S,9S)-7-hydroxy-9-(2-hydroxyethyl)-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-1-methoxy-4,6-dimethyloct-7-ene-3,5-diol
PubChem CID10626455
Molecular FormulaC28H52O10
Molecular Weight548.71 g/mol
Exact Mass548.36
IUPAC Name(1S,3S,4S,5R,6R)-1-[(2R,3R,5R,7R,8S,9S)-7-hydroxy-9-(2-hydroxyethyl)-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-1-methoxy-4,6-dimethyloct-7-ene-3,5-diol
SMILESC=C[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@H](OC)[C@H]1O[C@]2(C[C@@H](O)[C@H](C)[C@H](CCO)O2)C(C)(C)[C@H]1OCOCCOC
InChIInChI=1S/C28H52O10/c1-9-17(2)24(32)19(4)20(30)14-23(34-8)25-26(36-16-35-13-12-33-7)27(5,6)28(38-25)15-21(31)18(3)22(37-28)10-11-29/h9,17-26,29-32H,1,10-16H2,2-8H3/t17-,18+,19+,20+,21-,22+,23+,24-,25-,26+,28-/m1/s1
InChIKeyMFYDFGMSTGDJJI-HYVCXVBYSA-N
XLogP1.87
TPSA136.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.71
LogP ≤ 51.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3S,4S,5R,6R)-1-[(2R,3R,5R,7R,8S,9S)-7-hydroxy-9-(2-hydroxyethyl)-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-1-methoxy-4,6-dimethyloct-7-ene-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,5R,6R)-1-[(2R,3R,5R,7R,8S,9S)-7-hydroxy-9-(2-hydroxyethyl)-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-1-methoxy-4,6-dimethyloct-7-ene-3,5-diol?
The IUPAC name of (1S,3S,4S,5R,6R)-1-[(2R,3R,5R,7R,8S,9S)-7-hydroxy-9-(2-hydroxyethyl)-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-1-methoxy-4,6-dimethyloct-7-ene-3,5-diol (CID 10626455) is (1S,3S,4S,5R,6R)-1-[(2R,3R,5R,7R,8S,9S)-7-hydroxy-9-(2-hydroxyethyl)-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-1-methoxy-4,6-dimethyloct-7-ene-3,5-diol.
What is the SMILES notation for (1S,3S,4S,5R,6R)-1-[(2R,3R,5R,7R,8S,9S)-7-hydroxy-9-(2-hydroxyethyl)-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-1-methoxy-4,6-dimethyloct-7-ene-3,5-diol?
The canonical SMILES for (1S,3S,4S,5R,6R)-1-[(2R,3R,5R,7R,8S,9S)-7-hydroxy-9-(2-hydroxyethyl)-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-1-methoxy-4,6-dimethyloct-7-ene-3,5-diol is C=C[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)C[C@H](OC)[C@H]1O[C@]2(C[C@@H](O)[C@H](C)[C@H](CCO)O2)C(C)(C)[C@H]1OCOCCOC.
What is the InChIKey of (1S,3S,4S,5R,6R)-1-[(2R,3R,5R,7R,8S,9S)-7-hydroxy-9-(2-hydroxyethyl)-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-1-methoxy-4,6-dimethyloct-7-ene-3,5-diol?
The InChIKey is MFYDFGMSTGDJJI-HYVCXVBYSA-N. The full InChI is InChI=1S/C28H52O10/c1-9-17(2)24(32)19(4)20(30)14-23(34-8)25-26(36-16-35-13-12-33-7)27(5,6)28(38-25)15-21(31)18(3)22(37-28)10-11-29/h9,17-26,29-32H,1,10-16H2,2-8H3/t17-,18+,19+,20+,21-,22+,23+,24-,25-,26+,28-/m1/s1.
What are the key properties of (1S,3S,4S,5R,6R)-1-[(2R,3R,5R,7R,8S,9S)-7-hydroxy-9-(2-hydroxyethyl)-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-1-methoxy-4,6-dimethyloct-7-ene-3,5-diol?
(1S,3S,4S,5R,6R)-1-[(2R,3R,5R,7R,8S,9S)-7-hydroxy-9-(2-hydroxyethyl)-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-1-methoxy-4,6-dimethyloct-7-ene-3,5-diol has a molecular weight of 548.71 g/mol, XLogP of 1.87, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,5R,6R)-1-[(2R,3R,5R,7R,8S,9S)-7-hydroxy-9-(2-hydroxyethyl)-3-(2-methoxyethoxymethoxy)-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-1-methoxy-4,6-dimethyloct-7-ene-3,5-diol is sourced from PubChem (CID 10626455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).