3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[(3R)-3-methylpentyl]phenol

C24H34O4 — CID 155021870

IUPAC3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[(3R)-3-methylpentyl]phenol
SMILESCC[C@@H](C)CCc1cc(O)cc(C2(OC)OOC23C2CC4CC(C2)CC3C4)c1
InChIInChI=1S/C24H34O4/c1-4-15(2)5-6-16-8-21(14-22(25)13-16)24(26-3)23(27-28-24)19-9-17-7-18(11-19)12-20(23)10-17/h8,13-15,17-20,25H,4-7,9-12H2,1-3H3/t15-,17?,18?,19?,20?,23?,24?/m1/s1
InChIKeyHFYDVSVXGAIYLH-SDOICNHSSA-N
MW386.53 g/mol
LogP5.33
Rot. Bonds6

About 3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[(3R)-3-methylpentyl]phenol

3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[(3R)-3-methylpentyl]phenol (PubChem CID 155021870) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is 3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[(3R)-3-methylpentyl]phenol.

Molecular Properties

Compound Name3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[(3R)-3-methylpentyl]phenol
PubChem CID155021870
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[(3R)-3-methylpentyl]phenol
SMILESCC[C@@H](C)CCc1cc(O)cc(C2(OC)OOC23C2CC4CC(C2)CC3C4)c1
InChIInChI=1S/C24H34O4/c1-4-15(2)5-6-16-8-21(14-22(25)13-16)24(26-3)23(27-28-24)19-9-17-7-18(11-19)12-20(23)10-17/h8,13-15,17-20,25H,4-7,9-12H2,1-3H3/t15-,17?,18?,19?,20?,23?,24?/m1/s1
InChIKeyHFYDVSVXGAIYLH-SDOICNHSSA-N
XLogP5.33
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.53
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[(3R)-3-methylpentyl]phenol?
The IUPAC name of 3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[(3R)-3-methylpentyl]phenol (CID 155021870) is 3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[(3R)-3-methylpentyl]phenol.
What is the SMILES notation for 3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[(3R)-3-methylpentyl]phenol?
The canonical SMILES for 3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[(3R)-3-methylpentyl]phenol is CC[C@@H](C)CCc1cc(O)cc(C2(OC)OOC23C2CC4CC(C2)CC3C4)c1.
What is the InChIKey of 3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[(3R)-3-methylpentyl]phenol?
The InChIKey is HFYDVSVXGAIYLH-SDOICNHSSA-N. The full InChI is InChI=1S/C24H34O4/c1-4-15(2)5-6-16-8-21(14-22(25)13-16)24(26-3)23(27-28-24)19-9-17-7-18(11-19)12-20(23)10-17/h8,13-15,17-20,25H,4-7,9-12H2,1-3H3/t15-,17?,18?,19?,20?,23?,24?/m1/s1.
What are the key properties of 3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[(3R)-3-methylpentyl]phenol?
3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[(3R)-3-methylpentyl]phenol has a molecular weight of 386.53 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-5-[(3R)-3-methylpentyl]phenol is sourced from PubChem (CID 155021870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).