3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(3S)-3-methylhexyl]phenol

C25H36O4 — CID 139518922

IUPAC3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(3S)-3-methylhexyl]phenol
SMILESCCC[C@H](C)CCc1ccc(O)cc1C1(OC)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C25H36O4/c1-4-5-16(2)6-7-19-8-9-22(26)15-23(19)25(27-3)24(28-29-25)20-11-17-10-18(13-20)14-21(24)12-17/h8-9,15-18,20-21,26H,4-7,10-14H2,1-3H3/t16-,17?,18?,20?,21?,24?,25?/m0/s1
InChIKeyJHTCVYBEVQMYGS-HZQHRJRPSA-N
MW400.56 g/mol
LogP5.72
Rot. Bonds7

About 3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(3S)-3-methylhexyl]phenol

3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(3S)-3-methylhexyl]phenol (PubChem CID 139518922) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(3S)-3-methylhexyl]phenol.

Molecular Properties

Compound Name3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(3S)-3-methylhexyl]phenol
PubChem CID139518922
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(3S)-3-methylhexyl]phenol
SMILESCCC[C@H](C)CCc1ccc(O)cc1C1(OC)OOC12C1CC3CC(C1)CC2C3
InChIInChI=1S/C25H36O4/c1-4-5-16(2)6-7-19-8-9-22(26)15-23(19)25(27-3)24(28-29-25)20-11-17-10-18(13-20)14-21(24)12-17/h8-9,15-18,20-21,26H,4-7,10-14H2,1-3H3/t16-,17?,18?,20?,21?,24?,25?/m0/s1
InChIKeyJHTCVYBEVQMYGS-HZQHRJRPSA-N
XLogP5.72
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.72
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)-4-[(3S)-3-methylhexyl]phenol?
The IUPAC name of 3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(3S)-3-methylhexyl]phenol (CID 139518922) is 3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(3S)-3-methylhexyl]phenol.
What is the SMILES notation for 3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(3S)-3-methylhexyl]phenol?
The canonical SMILES for 3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(3S)-3-methylhexyl]phenol is CCC[C@H](C)CCc1ccc(O)cc1C1(OC)OOC12C1CC3CC(C1)CC2C3.
What is the InChIKey of 3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(3S)-3-methylhexyl]phenol?
The InChIKey is JHTCVYBEVQMYGS-HZQHRJRPSA-N. The full InChI is InChI=1S/C25H36O4/c1-4-5-16(2)6-7-19-8-9-22(26)15-23(19)25(27-3)24(28-29-25)20-11-17-10-18(13-20)14-21(24)12-17/h8-9,15-18,20-21,26H,4-7,10-14H2,1-3H3/t16-,17?,18?,20?,21?,24?,25?/m0/s1.
What are the key properties of 3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(3S)-3-methylhexyl]phenol?
3-(3'-methoxyspiro[adamantane-2,4'-dioxetane]-3'-yl)-4-[(3S)-3-methylhexyl]phenol has a molecular weight of 400.56 g/mol, XLogP of 5.72, 7 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)-4-[(3S)-3-methylhexyl]phenol is sourced from PubChem (CID 139518922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).