(2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(2S,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol

C31H54O6 — CID 11598885

IUPAC(2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(2S,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol
SMILESC=C/C=C\[C@H](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/C31H54O6/c1-11-13-14-19(4)27(33)23(8)29-21(6)16-26(32)31(36-29)17-25(35-10)22(7)30(37-31)24(9)28(34)20(5)15-18(3)12-2/h11-14,19-30,32-34H,1,15-17H2,2-10H3/b14-13-,18-12+/t19-,20-,21-,22+,23-,24+,25+,26-,27-,28-,29-,30-,31+/m0/s1
InChIKeyXXXTVJWXWMODFF-BAYAGSDKSA-N
MW522.77 g/mol
LogP5.27
Rot. Bonds11

About (2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(2S,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-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,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol (PubChem CID 11598885) has the molecular formula C31H54O6 and a molecular weight of 522.77 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,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-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,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol
PubChem CID11598885
Molecular FormulaC31H54O6
Molecular Weight522.77 g/mol
Exact Mass522.39
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,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol
SMILESC=C/C=C\[C@H](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/C31H54O6/c1-11-13-14-19(4)27(33)23(8)29-21(6)16-26(32)31(36-29)17-25(35-10)22(7)30(37-31)24(9)28(34)20(5)15-18(3)12-2/h11-14,19-30,32-34H,1,15-17H2,2-10H3/b14-13-,18-12+/t19-,20-,21-,22+,23-,24+,25+,26-,27-,28-,29-,30-,31+/m0/s1
InChIKeyXXXTVJWXWMODFF-BAYAGSDKSA-N
XLogP5.27
TPSA88.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.77
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-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,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-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,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol (CID 11598885) is (2R,3R,4R,6R,8S,9S,11S)-2-[(E,2R,3S,4S)-3-hydroxy-4,6-dimethyloct-6-en-2-yl]-8-[(2S,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-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,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-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,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol is C=C/C=C\[C@H](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,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol?
The InChIKey is XXXTVJWXWMODFF-BAYAGSDKSA-N. The full InChI is InChI=1S/C31H54O6/c1-11-13-14-19(4)27(33)23(8)29-21(6)16-26(32)31(36-29)17-25(35-10)22(7)30(37-31)24(9)28(34)20(5)15-18(3)12-2/h11-14,19-30,32-34H,1,15-17H2,2-10H3/b14-13-,18-12+/t19-,20-,21-,22+,23-,24+,25+,26-,27-,28-,29-,30-,31+/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,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-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,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol has a molecular weight of 522.77 g/mol, XLogP of 5.27, 11 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,3S,4S,5Z)-3-hydroxy-4-methylocta-5,7-dien-2-yl]-4-methoxy-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-11-ol is sourced from PubChem (CID 11598885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).