(1R,2S)-5-bromo-2-(hydroxymethyl)-2-(4-methylpenta-1,3-dien-3-yl)-1,3-dihydroinden-1-ol

C16H19BrO2 — CID 134968985

IUPAC(1R,2S)-5-bromo-2-(hydroxymethyl)-2-(4-methylpenta-1,3-dien-3-yl)-1,3-dihydroinden-1-ol
SMILESC=CC(=C(C)C)[C@]1(CO)Cc2cc(Br)ccc2[C@H]1O
InChIInChI=1S/C16H19BrO2/c1-4-14(10(2)3)16(9-18)8-11-7-12(17)5-6-13(11)15(16)19/h4-7,15,18-19H,1,8-9H2,2-3H3/t15-,16-/m1/s1
InChIKeyWUWGKQRKGONVAC-HZPDHXFCSA-N
MW323.23 g/mol
LogP3.54
Rot. Bonds3

About (1R,2S)-5-bromo-2-(hydroxymethyl)-2-(4-methylpenta-1,3-dien-3-yl)-1,3-dihydroinden-1-ol

(1R,2S)-5-bromo-2-(hydroxymethyl)-2-(4-methylpenta-1,3-dien-3-yl)-1,3-dihydroinden-1-ol (PubChem CID 134968985) has the molecular formula C16H19BrO2 and a molecular weight of 323.23 g/mol. Its IUPAC name is (1R,2S)-5-bromo-2-(hydroxymethyl)-2-(4-methylpenta-1,3-dien-3-yl)-1,3-dihydroinden-1-ol.

Molecular Properties

Compound Name(1R,2S)-5-bromo-2-(hydroxymethyl)-2-(4-methylpenta-1,3-dien-3-yl)-1,3-dihydroinden-1-ol
PubChem CID134968985
Molecular FormulaC16H19BrO2
Molecular Weight323.23 g/mol
Exact Mass322.06
IUPAC Name(1R,2S)-5-bromo-2-(hydroxymethyl)-2-(4-methylpenta-1,3-dien-3-yl)-1,3-dihydroinden-1-ol
SMILESC=CC(=C(C)C)[C@]1(CO)Cc2cc(Br)ccc2[C@H]1O
InChIInChI=1S/C16H19BrO2/c1-4-14(10(2)3)16(9-18)8-11-7-12(17)5-6-13(11)15(16)19/h4-7,15,18-19H,1,8-9H2,2-3H3/t15-,16-/m1/s1
InChIKeyWUWGKQRKGONVAC-HZPDHXFCSA-N
XLogP3.54
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-5-bromo-2-(hydroxymethyl)-2-(4-methylpenta-1,3-dien-3-yl)-1,3-dihydroinden-1-ol?
The IUPAC name of (1R,2S)-5-bromo-2-(hydroxymethyl)-2-(4-methylpenta-1,3-dien-3-yl)-1,3-dihydroinden-1-ol (CID 134968985) is (1R,2S)-5-bromo-2-(hydroxymethyl)-2-(4-methylpenta-1,3-dien-3-yl)-1,3-dihydroinden-1-ol.
What is the SMILES notation for (1R,2S)-5-bromo-2-(hydroxymethyl)-2-(4-methylpenta-1,3-dien-3-yl)-1,3-dihydroinden-1-ol?
The canonical SMILES for (1R,2S)-5-bromo-2-(hydroxymethyl)-2-(4-methylpenta-1,3-dien-3-yl)-1,3-dihydroinden-1-ol is C=CC(=C(C)C)[C@]1(CO)Cc2cc(Br)ccc2[C@H]1O.
What is the InChIKey of (1R,2S)-5-bromo-2-(hydroxymethyl)-2-(4-methylpenta-1,3-dien-3-yl)-1,3-dihydroinden-1-ol?
The InChIKey is WUWGKQRKGONVAC-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H19BrO2/c1-4-14(10(2)3)16(9-18)8-11-7-12(17)5-6-13(11)15(16)19/h4-7,15,18-19H,1,8-9H2,2-3H3/t15-,16-/m1/s1.
What are the key properties of (1R,2S)-5-bromo-2-(hydroxymethyl)-2-(4-methylpenta-1,3-dien-3-yl)-1,3-dihydroinden-1-ol?
(1R,2S)-5-bromo-2-(hydroxymethyl)-2-(4-methylpenta-1,3-dien-3-yl)-1,3-dihydroinden-1-ol has a molecular weight of 323.23 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-5-bromo-2-(hydroxymethyl)-2-(4-methylpenta-1,3-dien-3-yl)-1,3-dihydroinden-1-ol is sourced from PubChem (CID 134968985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).