(2R)-2,5,7,8-tetramethyl-3-pent-1-ynyl-6-phenylmethoxy-3,4-dihydrochromen-2-ol

C25H30O3 — CID 70621879

IUPAC(2R)-2,5,7,8-tetramethyl-3-pent-1-ynyl-6-phenylmethoxy-3,4-dihydrochromen-2-ol
SMILESCCCC#CC1Cc2c(C)c(OCc3ccccc3)c(C)c(C)c2O[C@@]1(C)O
InChIInChI=1S/C25H30O3/c1-6-7-9-14-21-15-22-19(4)23(27-16-20-12-10-8-11-13-20)17(2)18(3)24(22)28-25(21,5)26/h8,10-13,21,26H,6-7,15-16H2,1-5H3/t21?,25-/m1/s1
InChIKeyHREVDHVBSHWMQD-UIDYPRJRSA-N
MW378.51 g/mol
LogP5.25
Rot. Bonds4

About (2R)-2,5,7,8-tetramethyl-3-pent-1-ynyl-6-phenylmethoxy-3,4-dihydrochromen-2-ol

(2R)-2,5,7,8-tetramethyl-3-pent-1-ynyl-6-phenylmethoxy-3,4-dihydrochromen-2-ol (PubChem CID 70621879) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is (2R)-2,5,7,8-tetramethyl-3-pent-1-ynyl-6-phenylmethoxy-3,4-dihydrochromen-2-ol.

Molecular Properties

Compound Name(2R)-2,5,7,8-tetramethyl-3-pent-1-ynyl-6-phenylmethoxy-3,4-dihydrochromen-2-ol
PubChem CID70621879
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Name(2R)-2,5,7,8-tetramethyl-3-pent-1-ynyl-6-phenylmethoxy-3,4-dihydrochromen-2-ol
SMILESCCCC#CC1Cc2c(C)c(OCc3ccccc3)c(C)c(C)c2O[C@@]1(C)O
InChIInChI=1S/C25H30O3/c1-6-7-9-14-21-15-22-19(4)23(27-16-20-12-10-8-11-13-20)17(2)18(3)24(22)28-25(21,5)26/h8,10-13,21,26H,6-7,15-16H2,1-5H3/t21?,25-/m1/s1
InChIKeyHREVDHVBSHWMQD-UIDYPRJRSA-N
XLogP5.25
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2,5,7,8-tetramethyl-3-pent-1-ynyl-6-phenylmethoxy-3,4-dihydrochromen-2-ol?
The IUPAC name of (2R)-2,5,7,8-tetramethyl-3-pent-1-ynyl-6-phenylmethoxy-3,4-dihydrochromen-2-ol (CID 70621879) is (2R)-2,5,7,8-tetramethyl-3-pent-1-ynyl-6-phenylmethoxy-3,4-dihydrochromen-2-ol.
What is the SMILES notation for (2R)-2,5,7,8-tetramethyl-3-pent-1-ynyl-6-phenylmethoxy-3,4-dihydrochromen-2-ol?
The canonical SMILES for (2R)-2,5,7,8-tetramethyl-3-pent-1-ynyl-6-phenylmethoxy-3,4-dihydrochromen-2-ol is CCCC#CC1Cc2c(C)c(OCc3ccccc3)c(C)c(C)c2O[C@@]1(C)O.
What is the InChIKey of (2R)-2,5,7,8-tetramethyl-3-pent-1-ynyl-6-phenylmethoxy-3,4-dihydrochromen-2-ol?
The InChIKey is HREVDHVBSHWMQD-UIDYPRJRSA-N. The full InChI is InChI=1S/C25H30O3/c1-6-7-9-14-21-15-22-19(4)23(27-16-20-12-10-8-11-13-20)17(2)18(3)24(22)28-25(21,5)26/h8,10-13,21,26H,6-7,15-16H2,1-5H3/t21?,25-/m1/s1.
What are the key properties of (2R)-2,5,7,8-tetramethyl-3-pent-1-ynyl-6-phenylmethoxy-3,4-dihydrochromen-2-ol?
(2R)-2,5,7,8-tetramethyl-3-pent-1-ynyl-6-phenylmethoxy-3,4-dihydrochromen-2-ol has a molecular weight of 378.51 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,5,7,8-tetramethyl-3-pent-1-ynyl-6-phenylmethoxy-3,4-dihydrochromen-2-ol is sourced from PubChem (CID 70621879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).