(1'E,2S,3'R,7'S,8'S,10'R,11'R,14'R)-10'-(methoxymethoxy)-8',12',15',15'-tetramethyl-7'-[(2-methylpropan-2-yl)oxy]spiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadeca-1,12-diene]-11',14'-diol

C26H42O6 — CID 101024188

IUPAC(1'E,2S,3'R,7'S,8'S,10'R,11'R,14'R)-10'-(methoxymethoxy)-8',12',15',15'-tetramethyl-7'-[(2-methylpropan-2-yl)oxy]spiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadeca-1,12-diene]-11',14'-diol
SMILESCOCO[C@@H]1C[C@]2(C)[C@@H](OC(C)(C)C)CC[C@@]3(CO3)[C@@H]2/C=C2/[C@H](O)C=C(C)[C@@]1(O)C2(C)C
InChIInChI=1S/C26H42O6/c1-16-11-18(27)17-12-19-24(7,13-21(30-15-29-8)26(16,28)23(17,5)6)20(32-22(2,3)4)9-10-25(19)14-31-25/h11-12,18-21,27-28H,9-10,13-15H2,1-8H3/b17-12-/t18-,19-,20+,21-,24+,25-,26+/m1/s1
InChIKeySDCZESDCHBNQAV-JKXOIGSPSA-N
MW450.62 g/mol
LogP3.75
Rot. Bonds4

About (1'E,2S,3'R,7'S,8'S,10'R,11'R,14'R)-10'-(methoxymethoxy)-8',12',15',15'-tetramethyl-7'-[(2-methylpropan-2-yl)oxy]spiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadeca-1,12-diene]-11',14'-diol

(1'E,2S,3'R,7'S,8'S,10'R,11'R,14'R)-10'-(methoxymethoxy)-8',12',15',15'-tetramethyl-7'-[(2-methylpropan-2-yl)oxy]spiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadeca-1,12-diene]-11',14'-diol (PubChem CID 101024188) has the molecular formula C26H42O6 and a molecular weight of 450.62 g/mol. Its IUPAC name is (1'E,2S,3'R,7'S,8'S,10'R,11'R,14'R)-10'-(methoxymethoxy)-8',12',15',15'-tetramethyl-7'-[(2-methylpropan-2-yl)oxy]spiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadeca-1,12-diene]-11',14'-diol.

Molecular Properties

Compound Name(1'E,2S,3'R,7'S,8'S,10'R,11'R,14'R)-10'-(methoxymethoxy)-8',12',15',15'-tetramethyl-7'-[(2-methylpropan-2-yl)oxy]spiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadeca-1,12-diene]-11',14'-diol
PubChem CID101024188
Molecular FormulaC26H42O6
Molecular Weight450.62 g/mol
Exact Mass450.30
IUPAC Name(1'E,2S,3'R,7'S,8'S,10'R,11'R,14'R)-10'-(methoxymethoxy)-8',12',15',15'-tetramethyl-7'-[(2-methylpropan-2-yl)oxy]spiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadeca-1,12-diene]-11',14'-diol
SMILESCOCO[C@@H]1C[C@]2(C)[C@@H](OC(C)(C)C)CC[C@@]3(CO3)[C@@H]2/C=C2/[C@H](O)C=C(C)[C@@]1(O)C2(C)C
InChIInChI=1S/C26H42O6/c1-16-11-18(27)17-12-19-24(7,13-21(30-15-29-8)26(16,28)23(17,5)6)20(32-22(2,3)4)9-10-25(19)14-31-25/h11-12,18-21,27-28H,9-10,13-15H2,1-8H3/b17-12-/t18-,19-,20+,21-,24+,25-,26+/m1/s1
InChIKeySDCZESDCHBNQAV-JKXOIGSPSA-N
XLogP3.75
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1'E,2S,3'R,7'S,8'S,10'R,11'R,14'R)-10'-(methoxymethoxy)-8',12',15',15'-tetramethyl-7'-[(2-methylpropan-2-yl)oxy]spiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadeca-1,12-diene]-11',14'-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'E,2S,3'R,7'S,8'S,10'R,11'R,14'R)-10'-(methoxymethoxy)-8',12',15',15'-tetramethyl-7'-[(2-methylpropan-2-yl)oxy]spiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadeca-1,12-diene]-11',14'-diol?
The IUPAC name of (1'E,2S,3'R,7'S,8'S,10'R,11'R,14'R)-10'-(methoxymethoxy)-8',12',15',15'-tetramethyl-7'-[(2-methylpropan-2-yl)oxy]spiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadeca-1,12-diene]-11',14'-diol (CID 101024188) is (1'E,2S,3'R,7'S,8'S,10'R,11'R,14'R)-10'-(methoxymethoxy)-8',12',15',15'-tetramethyl-7'-[(2-methylpropan-2-yl)oxy]spiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadeca-1,12-diene]-11',14'-diol.
What is the SMILES notation for (1'E,2S,3'R,7'S,8'S,10'R,11'R,14'R)-10'-(methoxymethoxy)-8',12',15',15'-tetramethyl-7'-[(2-methylpropan-2-yl)oxy]spiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadeca-1,12-diene]-11',14'-diol?
The canonical SMILES for (1'E,2S,3'R,7'S,8'S,10'R,11'R,14'R)-10'-(methoxymethoxy)-8',12',15',15'-tetramethyl-7'-[(2-methylpropan-2-yl)oxy]spiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadeca-1,12-diene]-11',14'-diol is COCO[C@@H]1C[C@]2(C)[C@@H](OC(C)(C)C)CC[C@@]3(CO3)[C@@H]2/C=C2/[C@H](O)C=C(C)[C@@]1(O)C2(C)C.
What is the InChIKey of (1'E,2S,3'R,7'S,8'S,10'R,11'R,14'R)-10'-(methoxymethoxy)-8',12',15',15'-tetramethyl-7'-[(2-methylpropan-2-yl)oxy]spiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadeca-1,12-diene]-11',14'-diol?
The InChIKey is SDCZESDCHBNQAV-JKXOIGSPSA-N. The full InChI is InChI=1S/C26H42O6/c1-16-11-18(27)17-12-19-24(7,13-21(30-15-29-8)26(16,28)23(17,5)6)20(32-22(2,3)4)9-10-25(19)14-31-25/h11-12,18-21,27-28H,9-10,13-15H2,1-8H3/b17-12-/t18-,19-,20+,21-,24+,25-,26+/m1/s1.
What are the key properties of (1'E,2S,3'R,7'S,8'S,10'R,11'R,14'R)-10'-(methoxymethoxy)-8',12',15',15'-tetramethyl-7'-[(2-methylpropan-2-yl)oxy]spiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadeca-1,12-diene]-11',14'-diol?
(1'E,2S,3'R,7'S,8'S,10'R,11'R,14'R)-10'-(methoxymethoxy)-8',12',15',15'-tetramethyl-7'-[(2-methylpropan-2-yl)oxy]spiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadeca-1,12-diene]-11',14'-diol has a molecular weight of 450.62 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1'E,2S,3'R,7'S,8'S,10'R,11'R,14'R)-10'-(methoxymethoxy)-8',12',15',15'-tetramethyl-7'-[(2-methylpropan-2-yl)oxy]spiro[oxirane-2,4'-tricyclo[9.3.1.03,8]pentadeca-1,12-diene]-11',14'-diol is sourced from PubChem (CID 101024188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).