(2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(2S,3R)-3-hydroxy-4-methylpent-4-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol

C28H50O6 — CID 23630433

IUPAC(2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(2S,3R)-3-hydroxy-4-methylpent-4-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol
SMILESC=C(C)[C@H](O)[C@H](C)[C@H]1O[C@@]2(C[C@@H](OC)[C@@H](C)[C@@H]([C@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C)O2)[C@@H](O)C[C@@H]1C
InChIInChI=1S/C28H50O6/c1-11-16(4)12-17(5)25(31)21(9)27-19(7)22(32-10)14-28(34-27)23(29)13-18(6)26(33-28)20(8)24(30)15(2)3/h11,17-27,29-31H,2,12-14H2,1,3-10H3/b16-11+/t17-,18-,19+,20-,21+,22+,23-,24-,25-,26-,27-,28+/m0/s1
InChIKeyAMYQSTSTCNYGAT-IMRBJWMESA-N
MW482.70 g/mol
LogP4.47
Rot. Bonds9

About (2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(2S,3R)-3-hydroxy-4-methylpent-4-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol

(2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(2S,3R)-3-hydroxy-4-methylpent-4-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol (PubChem CID 23630433) has the molecular formula C28H50O6 and a molecular weight of 482.70 g/mol. Its IUPAC name is (2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(2S,3R)-3-hydroxy-4-methylpent-4-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol.

Molecular Properties

Compound Name(2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(2S,3R)-3-hydroxy-4-methylpent-4-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol
PubChem CID23630433
Molecular FormulaC28H50O6
Molecular Weight482.70 g/mol
Exact Mass482.36
IUPAC Name(2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(2S,3R)-3-hydroxy-4-methylpent-4-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol
SMILESC=C(C)[C@H](O)[C@H](C)[C@H]1O[C@@]2(C[C@@H](OC)[C@@H](C)[C@@H]([C@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C)O2)[C@@H](O)C[C@@H]1C
InChIInChI=1S/C28H50O6/c1-11-16(4)12-17(5)25(31)21(9)27-19(7)22(32-10)14-28(34-27)23(29)13-18(6)26(33-28)20(8)24(30)15(2)3/h11,17-27,29-31H,2,12-14H2,1,3-10H3/b16-11+/t17-,18-,19+,20-,21+,22+,23-,24-,25-,26-,27-,28+/m0/s1
InChIKeyAMYQSTSTCNYGAT-IMRBJWMESA-N
XLogP4.47
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.70
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(2S,3R)-3-hydroxy-4-methylpent-4-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(2S,3R)-3-hydroxy-4-methylpent-4-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol?
The IUPAC name of (2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(2S,3R)-3-hydroxy-4-methylpent-4-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol (CID 23630433) is (2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(2S,3R)-3-hydroxy-4-methylpent-4-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol.
What is the SMILES notation for (2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(2S,3R)-3-hydroxy-4-methylpent-4-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol?
The canonical SMILES for (2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(2S,3R)-3-hydroxy-4-methylpent-4-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol is C=C(C)[C@H](O)[C@H](C)[C@H]1O[C@@]2(C[C@@H](OC)[C@@H](C)[C@@H]([C@H](C)[C@@H](O)[C@@H](C)C/C(C)=C/C)O2)[C@@H](O)C[C@@H]1C.
What is the InChIKey of (2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(2S,3R)-3-hydroxy-4-methylpent-4-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol?
The InChIKey is AMYQSTSTCNYGAT-IMRBJWMESA-N. The full InChI is InChI=1S/C28H50O6/c1-11-16(4)12-17(5)25(31)21(9)27-19(7)22(32-10)14-28(34-27)23(29)13-18(6)26(33-28)20(8)24(30)15(2)3/h11,17-27,29-31H,2,12-14H2,1,3-10H3/b16-11+/t17-,18-,19+,20-,21+,22+,23-,24-,25-,26-,27-,28+/m0/s1.
What are the key properties of (2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(2S,3R)-3-hydroxy-4-methylpent-4-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol?
(2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(2S,3R)-3-hydroxy-4-methylpent-4-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol has a molecular weight of 482.70 g/mol, XLogP of 4.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(2S,3R)-3-hydroxy-4-methylpent-4-en-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol is sourced from PubChem (CID 23630433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).