(1'S,2'S,3'S,6'R)-2'-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol

C21H28O5 — CID 67929551

IUPAC(1'S,2'S,3'S,6'R)-2'-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
SMILESC[C@@]12CC[C@H](O)[C@@H](/C=C/[C@H](O)COc3ccccc3)[C@@H]1CC21OCCO1
InChIInChI=1S/C21H28O5/c1-20-10-9-19(23)17(18(20)13-21(20)25-11-12-26-21)8-7-15(22)14-24-16-5-3-2-4-6-16/h2-8,15,17-19,22-23H,9-14H2,1H3/b8-7+/t15-,17-,18-,19-,20+/m0/s1
InChIKeyGZKKENSUZDZPRA-GIVFWGBKSA-N
MW360.45 g/mol
LogP2.52
Rot. Bonds5

About (1'S,2'S,3'S,6'R)-2'-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol

(1'S,2'S,3'S,6'R)-2'-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (PubChem CID 67929551) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is (1'S,2'S,3'S,6'R)-2'-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol.

Molecular Properties

Compound Name(1'S,2'S,3'S,6'R)-2'-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
PubChem CID67929551
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name(1'S,2'S,3'S,6'R)-2'-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
SMILESC[C@@]12CC[C@H](O)[C@@H](/C=C/[C@H](O)COc3ccccc3)[C@@H]1CC21OCCO1
InChIInChI=1S/C21H28O5/c1-20-10-9-19(23)17(18(20)13-21(20)25-11-12-26-21)8-7-15(22)14-24-16-5-3-2-4-6-16/h2-8,15,17-19,22-23H,9-14H2,1H3/b8-7+/t15-,17-,18-,19-,20+/m0/s1
InChIKeyGZKKENSUZDZPRA-GIVFWGBKSA-N
XLogP2.52
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1'S,2'S,3'S,6'R)-2'-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2'S,3'S,6'R)-2'-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The IUPAC name of (1'S,2'S,3'S,6'R)-2'-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol (CID 67929551) is (1'S,2'S,3'S,6'R)-2'-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol.
What is the SMILES notation for (1'S,2'S,3'S,6'R)-2'-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The canonical SMILES for (1'S,2'S,3'S,6'R)-2'-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is C[C@@]12CC[C@H](O)[C@@H](/C=C/[C@H](O)COc3ccccc3)[C@@H]1CC21OCCO1.
What is the InChIKey of (1'S,2'S,3'S,6'R)-2'-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
The InChIKey is GZKKENSUZDZPRA-GIVFWGBKSA-N. The full InChI is InChI=1S/C21H28O5/c1-20-10-9-19(23)17(18(20)13-21(20)25-11-12-26-21)8-7-15(22)14-24-16-5-3-2-4-6-16/h2-8,15,17-19,22-23H,9-14H2,1H3/b8-7+/t15-,17-,18-,19-,20+/m0/s1.
What are the key properties of (1'S,2'S,3'S,6'R)-2'-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol?
(1'S,2'S,3'S,6'R)-2'-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol has a molecular weight of 360.45 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2'S,3'S,6'R)-2'-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-6'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol is sourced from PubChem (CID 67929551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).