(3R,4S,5S,6R)-4-[(2E)-hexa-2,5-dien-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol

C14H22O3 — CID 11031941

IUPAC(3R,4S,5S,6R)-4-[(2E)-hexa-2,5-dien-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol
SMILESC=CC/C=C(\C)C1[C@H](OC)[C@H](O)CC[C@]12CO2
InChIInChI=1S/C14H22O3/c1-4-5-6-10(2)12-13(16-3)11(15)7-8-14(12)9-17-14/h4,6,11-13,15H,1,5,7-9H2,2-3H3/b10-6+/t11-,12?,13-,14+/m1/s1
InChIKeyPSHRVAAONPZJRX-CHNKDBBASA-N
MW238.33 g/mol
LogP2.06
Rot. Bonds4

About (3R,4S,5S,6R)-4-[(2E)-hexa-2,5-dien-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol

(3R,4S,5S,6R)-4-[(2E)-hexa-2,5-dien-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol (PubChem CID 11031941) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (3R,4S,5S,6R)-4-[(2E)-hexa-2,5-dien-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-4-[(2E)-hexa-2,5-dien-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol
PubChem CID11031941
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(3R,4S,5S,6R)-4-[(2E)-hexa-2,5-dien-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol
SMILESC=CC/C=C(\C)C1[C@H](OC)[C@H](O)CC[C@]12CO2
InChIInChI=1S/C14H22O3/c1-4-5-6-10(2)12-13(16-3)11(15)7-8-14(12)9-17-14/h4,6,11-13,15H,1,5,7-9H2,2-3H3/b10-6+/t11-,12?,13-,14+/m1/s1
InChIKeyPSHRVAAONPZJRX-CHNKDBBASA-N
XLogP2.06
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
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 (3R,4S,5S,6R)-4-[(2E)-hexa-2,5-dien-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol?
The IUPAC name of (3R,4S,5S,6R)-4-[(2E)-hexa-2,5-dien-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol (CID 11031941) is (3R,4S,5S,6R)-4-[(2E)-hexa-2,5-dien-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol.
What is the SMILES notation for (3R,4S,5S,6R)-4-[(2E)-hexa-2,5-dien-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol?
The canonical SMILES for (3R,4S,5S,6R)-4-[(2E)-hexa-2,5-dien-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol is C=CC/C=C(\C)C1[C@H](OC)[C@H](O)CC[C@]12CO2.
What is the InChIKey of (3R,4S,5S,6R)-4-[(2E)-hexa-2,5-dien-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol?
The InChIKey is PSHRVAAONPZJRX-CHNKDBBASA-N. The full InChI is InChI=1S/C14H22O3/c1-4-5-6-10(2)12-13(16-3)11(15)7-8-14(12)9-17-14/h4,6,11-13,15H,1,5,7-9H2,2-3H3/b10-6+/t11-,12?,13-,14+/m1/s1.
What are the key properties of (3R,4S,5S,6R)-4-[(2E)-hexa-2,5-dien-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol?
(3R,4S,5S,6R)-4-[(2E)-hexa-2,5-dien-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol has a molecular weight of 238.33 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-4-[(2E)-hexa-2,5-dien-2-yl]-5-methoxy-1-oxaspiro[2.5]octan-6-ol is sourced from PubChem (CID 11031941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).