(2E,5R,6E)-9-[(3R,4R)-5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl]-3,7-dimethylnona-2,6-diene-1,5-diol

C20H34O3 — CID 162852711

IUPAC(2E,5R,6E)-9-[(3R,4R)-5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl]-3,7-dimethylnona-2,6-diene-1,5-diol
SMILESC/C(=C\[C@H](O)C/C(C)=C/CO)CC[C@@H]1C(C)(C)CCC[C@]12CO2
InChIInChI=1S/C20H34O3/c1-15(12-17(22)13-16(2)8-11-21)6-7-18-19(3,4)9-5-10-20(18)14-23-20/h8,12,17-18,21-22H,5-7,9-11,13-14H2,1-4H3/b15-12+,16-8+/t17-,18+,20-/m0/s1
InChIKeyYMFCPGQTJFFGBT-YTHUXSMLSA-N
MW322.49 g/mol
LogP4.00
Rot. Bonds7

About (2E,5R,6E)-9-[(3R,4R)-5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl]-3,7-dimethylnona-2,6-diene-1,5-diol

(2E,5R,6E)-9-[(3R,4R)-5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl]-3,7-dimethylnona-2,6-diene-1,5-diol (PubChem CID 162852711) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (2E,5R,6E)-9-[(3R,4R)-5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl]-3,7-dimethylnona-2,6-diene-1,5-diol.

Molecular Properties

Compound Name(2E,5R,6E)-9-[(3R,4R)-5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl]-3,7-dimethylnona-2,6-diene-1,5-diol
PubChem CID162852711
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(2E,5R,6E)-9-[(3R,4R)-5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl]-3,7-dimethylnona-2,6-diene-1,5-diol
SMILESC/C(=C\[C@H](O)C/C(C)=C/CO)CC[C@@H]1C(C)(C)CCC[C@]12CO2
InChIInChI=1S/C20H34O3/c1-15(12-17(22)13-16(2)8-11-21)6-7-18-19(3,4)9-5-10-20(18)14-23-20/h8,12,17-18,21-22H,5-7,9-11,13-14H2,1-4H3/b15-12+,16-8+/t17-,18+,20-/m0/s1
InChIKeyYMFCPGQTJFFGBT-YTHUXSMLSA-N
XLogP4.00
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,5R,6E)-9-[(3R,4R)-5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl]-3,7-dimethylnona-2,6-diene-1,5-diol?
The IUPAC name of (2E,5R,6E)-9-[(3R,4R)-5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl]-3,7-dimethylnona-2,6-diene-1,5-diol (CID 162852711) is (2E,5R,6E)-9-[(3R,4R)-5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl]-3,7-dimethylnona-2,6-diene-1,5-diol.
What is the SMILES notation for (2E,5R,6E)-9-[(3R,4R)-5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl]-3,7-dimethylnona-2,6-diene-1,5-diol?
The canonical SMILES for (2E,5R,6E)-9-[(3R,4R)-5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl]-3,7-dimethylnona-2,6-diene-1,5-diol is C/C(=C\[C@H](O)C/C(C)=C/CO)CC[C@@H]1C(C)(C)CCC[C@]12CO2.
What is the InChIKey of (2E,5R,6E)-9-[(3R,4R)-5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl]-3,7-dimethylnona-2,6-diene-1,5-diol?
The InChIKey is YMFCPGQTJFFGBT-YTHUXSMLSA-N. The full InChI is InChI=1S/C20H34O3/c1-15(12-17(22)13-16(2)8-11-21)6-7-18-19(3,4)9-5-10-20(18)14-23-20/h8,12,17-18,21-22H,5-7,9-11,13-14H2,1-4H3/b15-12+,16-8+/t17-,18+,20-/m0/s1.
What are the key properties of (2E,5R,6E)-9-[(3R,4R)-5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl]-3,7-dimethylnona-2,6-diene-1,5-diol?
(2E,5R,6E)-9-[(3R,4R)-5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl]-3,7-dimethylnona-2,6-diene-1,5-diol has a molecular weight of 322.49 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5R,6E)-9-[(3R,4R)-5,5-dimethyl-1-oxaspiro[2.5]octan-4-yl]-3,7-dimethylnona-2,6-diene-1,5-diol is sourced from PubChem (CID 162852711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).