(2R,4R,6aS)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-4-methoxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-3-ol

C28H44O7 — CID 46870060

IUPAC(2R,4R,6aS)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-4-methoxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-3-ol
SMILESCOC[C@H]1CC[C@@H]2/C1=C\[C@@]1(C)CCC(C(C)C)=C1[C@@H](O[C@H]1O[C@@H]3CO[C@@H](OC)C3C1O)[C@H](O)[C@@H]2C
InChIInChI=1S/C28H44O7/c1-14(2)17-9-10-28(4)11-19-16(12-31-5)7-8-18(19)15(3)23(29)25(22(17)28)35-27-24(30)21-20(34-27)13-33-26(21)32-6/h11,14-16,18,20-21,23-27,29-30H,7-10,12-13H2,1-6H3/b19-11-/t15-,16-,18+,20-,21?,23-,24?,25-,26-,27-,28-/m1/s1
InChIKeyKZSZIGJELXWHKC-IPNZVAQDSA-N
MW492.65 g/mol
LogP3.44
Rot. Bonds6

About (2R,4R,6aS)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-4-methoxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-3-ol

(2R,4R,6aS)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-4-methoxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-3-ol (PubChem CID 46870060) has the molecular formula C28H44O7 and a molecular weight of 492.65 g/mol. Its IUPAC name is (2R,4R,6aS)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-4-methoxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-3-ol.

Molecular Properties

Compound Name(2R,4R,6aS)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-4-methoxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-3-ol
PubChem CID46870060
Molecular FormulaC28H44O7
Molecular Weight492.65 g/mol
Exact Mass492.31
IUPAC Name(2R,4R,6aS)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-4-methoxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-3-ol
SMILESCOC[C@H]1CC[C@@H]2/C1=C\[C@@]1(C)CCC(C(C)C)=C1[C@@H](O[C@H]1O[C@@H]3CO[C@@H](OC)C3C1O)[C@H](O)[C@@H]2C
InChIInChI=1S/C28H44O7/c1-14(2)17-9-10-28(4)11-19-16(12-31-5)7-8-18(19)15(3)23(29)25(22(17)28)35-27-24(30)21-20(34-27)13-33-26(21)32-6/h11,14-16,18,20-21,23-27,29-30H,7-10,12-13H2,1-6H3/b19-11-/t15-,16-,18+,20-,21?,23-,24?,25-,26-,27-,28-/m1/s1
InChIKeyKZSZIGJELXWHKC-IPNZVAQDSA-N
XLogP3.44
TPSA86.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,4R,6aS)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-4-methoxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4R,6aS)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-4-methoxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-3-ol?
The IUPAC name of (2R,4R,6aS)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-4-methoxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-3-ol (CID 46870060) is (2R,4R,6aS)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-4-methoxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-3-ol.
What is the SMILES notation for (2R,4R,6aS)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-4-methoxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-3-ol?
The canonical SMILES for (2R,4R,6aS)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-4-methoxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-3-ol is COC[C@H]1CC[C@@H]2/C1=C\[C@@]1(C)CCC(C(C)C)=C1[C@@H](O[C@H]1O[C@@H]3CO[C@@H](OC)C3C1O)[C@H](O)[C@@H]2C.
What is the InChIKey of (2R,4R,6aS)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-4-methoxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-3-ol?
The InChIKey is KZSZIGJELXWHKC-IPNZVAQDSA-N. The full InChI is InChI=1S/C28H44O7/c1-14(2)17-9-10-28(4)11-19-16(12-31-5)7-8-18(19)15(3)23(29)25(22(17)28)35-27-24(30)21-20(34-27)13-33-26(21)32-6/h11,14-16,18,20-21,23-27,29-30H,7-10,12-13H2,1-6H3/b19-11-/t15-,16-,18+,20-,21?,23-,24?,25-,26-,27-,28-/m1/s1.
What are the key properties of (2R,4R,6aS)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-4-methoxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-3-ol?
(2R,4R,6aS)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-4-methoxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-3-ol has a molecular weight of 492.65 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R,6aS)-2-[[(1E,3R,8R,9R,10R,11S,14S)-9-hydroxy-14-(methoxymethyl)-3,10-dimethyl-6-propan-2-yl-8-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl]oxy]-4-methoxy-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]furan-3-ol is sourced from PubChem (CID 46870060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).